Gaussian 16 GINC-GATCHAN80 IROCA Ru2a-Cl ES64L-G16RevA.03 16-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 195 195 C1[X(C31H29ClN3ORuS)] C1[X(C31H29ClN3ORuS)] RB3LYP Gen FOpt #P b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt freq 598.9392 1 1 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;41;44;45;47;49;50;52;54;56;57;59;61;62;64;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;42;43;46;48;51;53;55;58;60;63;65/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3237,-.172,.0712;-2.0335,-.2002,-2.3503;-4.4683,-.8682,-.193;-4.7728,-2.3294,.0318;-2.5405,1.8969,.0136;-.2743,.4273,.475;-1.4518,-2.0578,.1992;-5.2305,-.5104,-1.8064;-5.22,.5636,-2.0281;-6.2518,-.9101,-1.7566;-4.6218,-1.0363,-2.5496;-5.6182,.0421,.8788;-5.2775,-.1487,1.9031;-6.6236,-.3611,.6991;-5.561,1.1167,.6613;-3.4722,2.6285,-.6196;-4.2696,2.072,-1.1072;-3.4324,4.0193,-.6807;-4.2237,4.5572,-1.205;-2.3702,4.6898,-.077;-2.3031,5.7792,-.1071;-1.3799,3.9319,.5524;-.5172,4.4097,1.0201;-1.4883,2.5434,.5865;-.4691,1.6678,1.264;.4738,2.2094,1.4304;-.8836,1.366,2.2361;.2538,-.6966,1.2846;-.1841,-.6023,2.2883;1.3496,-.6596,1.375;-.2017,-2.0214,.727;.5901,-3.1654,.7999;1.5939,-3.094,1.2205;.0873,-4.3792,.3259;.6926,-5.287,.3761;-1.1974,-4.4037,-.2117;-1.6395,-5.3255,-.5922;-1.9379,-3.2233,-.2587;-2.9631,-3.1945,-.6282;1.943,1.1377,-.5615;.523,.6699,-.7751;.4657,-.2489,-1.3651;-.0338,1.4155,-1.3538;3.0441,.2442,-.5145;2.9128,-1.1697,-.7574;1.9381,-1.5758,-1.0201;3.9805,-2.0144,-.6822;3.8466,-3.0815,-.8775;5.2959,-1.536,-.3632;6.4065,-2.3926,-.2699;6.2663,-3.4636,-.4362;7.6725,-1.8876,.0272;8.5253,-2.5667,.0969;7.8575,-.52,.2323;8.8518,-.1288,.4616;6.7763,.3747,.146;6.9385,1.7893,.343;7.9376,2.1712,.5673;5.8779,2.6402,.249;6.0142,3.7147,.3946;4.5561,2.1558,-.0417;3.4538,3.0182,-.1566;3.604,4.0947,-.0438;2.1839,2.5129,-.4148;1.3457,3.2056,-.5194;4.3552,.7539,-.2354;5.4727,-.1341,-.1505; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432209.1.mitjana.q/Gau-27705.inp" -scrdir="/sgetmp/1432209.1.mitjana.q/" chk=/users/iroca/tfm/ts/2a-2b/Ru2a-Cl_b3lyp_svpd_cl_opt.chk nproc=32 #P b3lyp/gen pseudo=read gfinput pop=nbo EmpiricalDispersion=GD3BJ opt 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7 99/9=1/99 Ru2a-Cl 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 102 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 1 1 1 3 3 3 5 5 6 6 6 7 7 8 8 8 12 12 12 16 16 18 18 20 20 22 22 24 25 25 28 28 28 31 32 32 34 34 36 36 38 40 40 40 41 41 44 44 45 45 47 47 49 49 50 50 52 52 54 54 56 56 57 57 59 59 61 61 62 62 64 66 2 3 5 6 7 4 8 12 16 24 25 28 41 31 38 9 10 11 13 14 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 41 44 64 42 43 45 66 46 47 48 49 50 67 51 52 53 54 55 56 57 67 58 59 60 61 62 66 63 64 65 67 2.439 2.2702 2.081 2.1731 2.0815 1.5094 1.8199 1.8165 1.3433 1.3614 1.483 1.4824 1.5025 1.3574 1.3432 1.0967 1.0978 1.0951 1.0963 1.098 1.0979 1.0878 1.3928 1.091 1.3937 1.0918 1.3969 1.0914 1.3931 1.5048 1.1 1.099 1.0991 1.1002 1.5078 1.3931 1.0907 1.3967 1.0923 1.3929 1.0909 1.3942 1.0902 1.5102 1.4188 1.4038 1.0934 1.0959 1.4406 1.4342 1.0881 1.3635 1.0931 1.4356 1.4057 1.4289 1.0928 1.395 1.0924 1.3952 1.0928 1.406 1.4375 1.4305 1.0928 1.363 1.0928 1.4374 1.4043 1.4294 1.0927 1.3909 1.0925 1.4299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 2 2 2 2 3 3 5 5 6 1 1 1 4 4 8 1 1 16 1 1 1 25 25 28 1 1 31 3 3 3 9 9 10 3 3 3 13 13 14 5 5 17 16 16 19 18 18 21 20 20 23 5 5 22 6 6 6 24 24 26 6 6 6 29 29 30 7 7 28 31 31 33 32 32 35 34 34 37 7 7 36 41 41 44 6 6 6 40 40 42 40 40 45 44 44 46 45 45 48 47 47 50 49 49 51 50 50 53 52 52 55 54 54 57 56 56 58 57 57 60 59 59 62 61 61 63 40 40 62 44 44 61 49 49 56 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 32 32 32 34 34 34 36 36 36 38 38 38 40 40 40 41 41 41 41 41 41 44 44 44 45 45 45 47 47 47 49 49 49 50 50 50 52 52 52 54 54 54 56 56 56 57 57 57 59 59 59 61 61 61 62 62 62 64 64 64 66 66 66 67 67 67 3 5 6 7 5 7 6 7 7 4 8 12 8 12 12 16 24 24 25 28 41 28 41 41 31 38 38 9 10 11 10 11 11 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 22 25 25 24 26 27 26 27 27 29 30 31 30 31 31 28 32 32 33 34 34 35 36 36 37 38 38 36 39 39 44 64 64 40 42 43 42 43 43 45 66 66 46 47 47 48 49 49 50 67 67 51 52 52 53 54 54 55 56 56 57 67 67 58 59 59 60 61 61 62 66 66 63 64 64 62 65 65 61 67 67 56 66 66 89.6177 89.7952 94.3278 90.0411 101.7284 97.1843 80.1639 161.085 80.9889 118.0404 116.0105 112.0653 103.7616 105.6373 99.1733 128.8111 112.3353 118.4121 101.8718 103.2005 112.9787 112.9856 112.1659 112.812 112.6708 127.844 119.2767 111.5738 106.1286 105.9257 112.001 109.1317 111.9064 105.504 107.4025 109.9128 111.9316 109.8328 112.0142 116.1749 123.0082 120.8103 119.5166 118.8948 121.5862 120.9866 118.3242 120.6825 121.0553 119.7795 119.1651 121.5462 115.8856 122.5651 109.6434 112.3181 106.8799 111.2344 107.6136 108.9444 106.9575 111.9748 110.8921 108.5966 107.0214 111.1551 116.4571 121.4517 122.0324 119.3108 119.4227 121.2653 120.48 118.5707 120.9492 121.5492 119.2081 119.242 122.0696 115.6571 122.2207 122.6361 118.6593 118.7025 115.5538 106.5865 106.2393 112.6988 109.9749 105.0776 122.8072 119.4783 117.7072 119.2495 121.8285 118.9179 119.9343 121.5534 118.5091 122.3822 118.2551 119.3585 119.0617 120.6938 120.2444 119.7947 120.4367 119.7684 120.1599 120.845 118.9949 122.0798 119.153 118.767 118.3651 121.1415 120.493 120.4957 121.2697 118.2346 122.0953 119.1584 118.7425 119.2502 120.5766 120.173 122.1432 118.6506 119.2021 120.231 120.3514 119.4175 119.5112 120.2492 120.2395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A136 A137 3 3 1 1 6 6 2 2 -1 -2 183.9455 estimate D2E/DX2|estimate D2E/DX2 181.8498 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 2 2 2 5 5 5 7 7 7 4 4 4 8 8 8 12 12 12 2 2 3 3 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 3 3 5 5 6 6 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 1 1 24 24 1 1 16 16 1 1 1 28 28 28 41 41 41 1 1 1 25 25 25 41 41 41 1 1 1 25 25 25 28 28 28 1 1 38 38 1 1 31 31 5 5 17 17 16 16 19 19 18 18 21 21 20 20 23 23 5 5 5 22 22 22 6 6 29 29 30 30 7 7 28 28 31 31 33 33 32 32 35 35 34 34 37 37 44 44 44 64 64 64 41 41 64 64 41 41 44 44 40 40 66 66 40 40 45 45 44 44 46 46 45 45 48 48 47 47 67 67 47 47 50 50 49 49 51 51 50 50 53 53 52 52 55 55 54 54 67 67 54 54 57 57 56 56 58 58 57 57 60 60 59 59 66 66 59 59 62 62 61 61 63 63 44 44 61 61 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 40 40 40 40 40 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 45 45 45 45 47 47 47 47 49 49 49 49 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 57 57 57 57 59 59 59 59 61 61 61 61 61 61 61 61 62 62 62 62 66 66 66 66 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 41 41 41 41 41 41 41 41 41 31 31 31 31 38 38 38 38 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 38 38 38 38 41 41 41 41 41 41 44 44 44 44 64 64 64 64 45 45 45 45 66 66 66 66 47 47 47 47 49 49 49 49 50 50 50 50 67 67 67 67 52 52 52 52 54 54 54 54 56 56 56 56 57 57 57 57 67 67 67 67 59 59 59 59 61 61 61 61 62 62 62 62 66 66 66 66 64 64 64 64 67 67 67 67 4 8 12 4 8 12 4 8 12 25 28 41 25 28 41 25 28 41 16 24 16 24 16 24 16 24 25 28 41 25 28 41 25 28 41 31 38 31 38 31 38 31 38 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 17 18 17 18 22 25 22 25 24 26 27 24 26 27 24 26 27 29 30 31 29 30 31 29 30 31 40 42 43 40 42 43 40 42 43 28 32 28 32 36 39 36 39 19 20 19 20 21 22 21 22 23 24 23 24 5 25 5 25 6 26 27 6 26 27 7 32 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166.6532 41.8626 34.7153 -84.1373 151.0722 163.2522 44.3996 -80.3909 177.8983 -56.0361 55.6461 63.4395 -170.4948 -58.8127 -65.522 60.5437 172.2258 7.8157 -174.92 -177.0248 0.2395 174.2554 -8.3275 -0.086 177.3311 -179.5773 0.9887 1.402 -178.0319 179.7853 0.7252 0.3635 -178.6966 178.6394 -1.3043 -0.4237 179.6327 0.2392 -179.1013 -179.7055 0.954 38.1425 162.9818 -77.757 -142.4822 -17.6429 101.6182 -35.7239 147.0291 80.5935 -96.6536 -160.9767 21.7762 179.3052 -0.3005 -3.584 176.8103 -179.8935 0.2032 0.5088 -179.3945 -179.7525 -0.0566 0.3447 -179.9594 -0.0037 -177.2515 179.6993 2.4515 93.7717 -29.1146 -145.9899 -86.7682 150.3455 33.4701 4.394 -176.6115 -175.0658 3.9287 177.1222 -3.6247 -3.3962 175.8569 2.0115 -178.7338 -176.9998 2.2549 -1.6687 178.4326 177.3767 -2.522 -179.6895 -0.3455 -0.4324 178.9116 179.4522 -1.3021 -1.1947 178.051 -0.5955 179.2514 -179.8331 0.0138 -178.9228 0.9828 0.3463 -179.7481 179.9468 -0.2324 -0.2081 179.6127 -179.7977 0.0837 0.0231 179.9045 -179.5493 0.2776 0.3335 -179.8396 -0.0566 179.7002 -179.8841 -0.1273 -0.4893 179.6051 179.3434 -0.5622 -179.6229 0.4184 0.1288 -179.8299 -179.3046 -0.0192 0.7358 -179.9788 1.354 -178.8255 -177.9343 1.8862 179.4376 -0.6628 -1.2529 178.6467 0.451 -178.7981 -179.7301 1.0207 0.9461 -179.149 -178.9534 0.9515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Berny optimization. local minimum Step number 14 out of a maximum of 402 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00230 0.00231 0.00432 0.00581 0.00635 0.01032 0.01128 0.01158 0.01246 0.01341 0.01508 0.01623 0.01654 0.01662 0.01677 0.01707 0.01740 0.01749 0.01774 0.01824 0.01889 0.01964 0.02012 0.02026 0.02037 0.02051 0.02073 0.02085 0.02116 0.02119 0.02134 0.02145 0.02149 0.02154 0.02155 0.02161 0.02162 0.02175 0.02176 0.02179 0.02191 0.02223 0.02247 0.02254 0.02265 0.02291 0.02320 0.02635 0.03023 0.03501 0.03644 0.03858 0.04127 0.04817 0.05294 0.05630 0.05705 0.05810 0.05864 0.06066 0.06211 0.06266 0.06635 0.07370 0.08570 0.08759 0.08978 0.09164 0.09611 0.09644 0.09770 0.10073 0.12633 0.13103 0.13567 0.14495 0.15378 0.15479 0.15940 0.15947 0.15984 0.15996 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16017 0.16035 0.16052 0.16209 0.16229 0.16398 0.17122 0.17873 0.19280 0.21988 0.22005 0.22127 0.22131 0.22394 0.22534 0.22556 0.22576 0.22718 0.23111 0.23528 0.23983 0.24332 0.24456 0.24514 0.24593 0.24643 0.24923 0.24960 0.25004 0.26514 0.30004 0.30460 0.30896 0.31179 0.31642 0.32480 0.33048 0.33610 0.33777 0.33795 0.33893 0.33924 0.33938 0.34002 0.34066 0.34118 0.34192 0.34293 0.34461 0.34473 0.34486 0.34486 0.34490 0.34491 0.34498 0.34532 0.34554 0.34603 0.34646 0.34696 0.34702 0.34707 0.34769 0.34803 0.34961 0.35162 0.35783 0.36760 0.38637 0.39196 0.39502 0.39601 0.39741 0.40290 0.40499 0.40767 0.41956 0.42257 0.42438 0.42693 0.43298 0.44249 0.44367 0.44662 0.44923 0.45910 0.46202 0.46358 0.46513 0.46678 0.46749 0.46810 0.48719 0.50659 0.50949 0.54818 0.55110 0.72606 0.84810 -8.31208347e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 4.42316 4.30531 3.98487 4.11542 3.96910 2.84162 3.42641 3.43763 2.53949 2.57335 2.81268 2.81185 2.86049 2.57086 2.54186 2.07298 2.07462 2.07055 2.07533 2.07592 2.07477 2.05829 2.63242 2.06131 2.63415 2.06305 2.64205 2.06198 2.62904 2.85441 2.07902 2.08475 2.08338 2.07760 2.85669 2.62877 2.06074 2.64174 2.06348 2.63249 2.06113 2.63322 2.05836 2.84582 2.68235 2.65410 2.06737 2.07191 2.72263 2.71088 2.05771 2.57846 2.06570 2.71132 2.65620 2.69939 2.06478 2.63590 2.06359 2.63662 2.06451 2.65694 2.71540 2.70191 2.06456 2.57599 2.06433 2.71537 2.65559 2.70303 2.06415 2.62717 2.06511 2.70110 1.57710 1.57632 1.69321 1.58335 1.78366 1.69436 1.39356 2.80456 1.41179 2.02258 2.04697 1.92073 1.84735 1.85081 1.74675 2.24427 1.95259 2.07407 1.76168 1.81034 1.98664 1.96676 1.95931 1.96496 1.96829 2.22262 2.08355 1.93782 1.85466 1.85202 1.95962 1.91080 1.94555 1.85725 1.87867 1.92823 1.91814 1.92879 1.94987 2.03069 2.13933 2.11301 2.08821 2.07463 2.12029 2.10820 2.07191 2.10293 2.11214 2.08415 2.08687 2.12145 2.01273 2.14901 1.91295 1.95647 1.87696 1.94422 1.90288 1.86797 1.88008 1.94830 1.93731 1.86449 1.88944 1.94073 2.02887 2.11972 2.13360 2.08592 2.08102 2.11616 2.10060 2.07454 2.10805 2.12110 2.07921 2.08288 2.12833 2.02377 2.13035 2.13625 2.07025 2.07668 2.00493 1.84978 1.84842 1.97466 1.93043 1.84406 2.14828 2.08047 2.05426 2.08447 2.12571 2.07268 2.09425 2.12195 2.06683 2.13493 2.06330 2.08482 2.08022 2.10542 2.09754 2.09132 2.10146 2.09039 2.09572 2.11014 2.07732 2.12975 2.07917 2.07425 2.06647 2.11503 2.10166 2.10321 2.11444 2.06553 2.12811 2.08106 2.07392 2.08163 2.10314 2.09840 2.13017 2.07448 2.07834 2.09953 2.09980 2.08386 2.08531 2.10027 2.09760 3.27031 3.17660 1.85359 -0.35044 -2.33046 -2.85178 1.22737 -0.75265 0.26937 -1.93466 2.36850 -2.21222 -0.19532 1.95054 1.83811 -2.42817 -0.28231 -0.15853 1.85837 -2.27896 0.97117 -1.99845 -0.60727 2.70629 2.66534 -0.30428 2.59570 -0.37392 2.18217 -2.06169 0.07955 0.62775 2.66708 -1.47486 -2.53715 -0.49782 1.64343 1.88601 -1.11154 -2.81847 0.46717 0.26267 -2.73487 0.19325 -2.80430 -0.98797 -3.12355 1.08685 3.00759 0.87200 -1.20078 1.08748 -1.04811 -3.12089 -1.02969 -3.08529 1.06463 1.17033 -0.88527 -3.01854 3.08771 1.03211 -1.10115 0.12169 -3.00092 3.08099 -0.04162 3.02525 -0.11436 0.03695 -3.10266 -0.86300 -3.03127 1.20336 -2.78359 1.33133 -0.71722 1.25893 -0.90934 -2.95788 -1.34261 2.89896 0.72309 0.54737 -1.49426 2.61306 2.78508 0.74345 -1.43241 3.10388 -0.98562 0.96801 1.11627 -2.97324 -1.01961 -1.12535 1.06834 3.02196 0.17502 -3.01347 -3.09791 -0.00322 2.99310 -0.18873 0.00399 3.10534 -3.13660 0.01505 0.02485 -3.10668 3.13905 0.01635 0.00771 -3.11499 3.11302 -0.02044 -0.00974 3.13999 -0.00619 3.13326 -3.13977 -0.00031 0.70410 2.87950 -1.34611 -2.43548 -0.26008 1.79750 -0.64105 2.54785 1.41897 -1.67531 -2.82119 0.36772 3.12823 0.00044 -0.06310 3.09229 3.13942 0.00159 0.01188 -3.12596 -3.13987 -0.00088 0.00550 -3.13869 -0.00195 -3.10085 3.13710 0.03820 1.62913 -0.49818 -2.56306 -1.51083 2.64505 0.58017 0.09484 -3.06708 -3.04840 0.07287 3.07819 -0.08529 -0.06182 3.05789 0.04735 -3.12189 -3.07420 0.03974 -0.03143 3.11440 3.09092 -0.04643 -3.12589 -0.00335 -0.01176 3.11077 3.13259 -0.02634 -0.02777 3.09648 -0.01156 3.12510 -3.13561 0.00105 -3.11869 0.01869 0.00608 -3.13973 -3.14140 -0.00478 -0.00479 3.13183 -3.13646 0.00124 0.00016 3.13786 -3.13065 0.00590 0.00710 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2.09979 2.08385 2.08531 2.10027 2.09760 3.27043 3.17666 1.85396 -0.35012 -2.33016 -2.85148 1.22762 -0.75242 0.26962 -1.93446 2.36868 -2.21186 -0.19508 1.95084 1.83843 -2.42798 -0.28206 -0.15828 1.85850 -2.27877 0.97110 -1.99851 -0.60748 2.70610 2.66526 -0.30435 2.59566 -0.37396 2.18215 -2.06182 0.07950 0.62783 2.66704 -1.47483 -2.53706 -0.49785 1.64347 1.88603 -1.11163 -2.81829 0.46724 0.26269 -2.73496 0.19330 -2.80435 -0.98826 -3.12375 1.08661 3.00735 0.87187 -1.20097 1.08729 -1.04820 -3.12103 -1.02969 -3.08515 1.06475 1.17022 -0.88524 -3.01852 3.08771 1.03225 -1.10104 0.12166 -3.00095 3.08095 -0.04166 3.02528 -0.11434 0.03700 -3.10262 -0.86309 -3.03138 1.20336 -2.78354 1.33135 -0.71709 1.25897 -0.90932 -2.95776 -1.34268 2.89902 0.72312 0.54712 -1.49437 2.61292 2.78485 0.74336 -1.43254 3.10377 -0.98575 0.96785 1.11617 -2.97335 -1.01975 -1.12541 1.06826 3.02185 0.17496 -3.01363 -3.09788 -0.00328 2.99322 -0.18860 0.00400 3.10537 -3.13658 0.01506 0.02487 -3.10668 3.13906 0.01637 0.00770 -3.11498 3.11298 -0.02045 -0.00976 3.13999 -0.00621 3.13325 -3.13977 -0.00030 0.70419 2.87959 -1.34608 -2.43540 -0.26000 1.79752 -0.64105 2.54794 1.41901 -1.67518 -2.82121 0.36779 3.12829 0.00049 -0.06314 3.09224 3.13942 0.00160 0.01186 -3.12596 -3.13994 -0.00094 0.00545 -3.13874 -0.00190 -3.10081 3.13716 0.03824 1.62909 -0.49819 -2.56306 -1.51090 2.64500 0.58014 0.09491 -3.06712 -3.04829 0.07287 3.07822 -0.08533 -0.06183 3.05781 0.04734 -3.12198 -3.07410 0.03976 -0.03142 3.11445 3.09084 -0.04649 -3.12582 -0.00331 -0.01178 3.11072 3.13257 -0.02638 -0.02783 3.09641 -0.01158 3.12509 -3.13560 0.00107 -3.11866 0.01869 0.00609 -3.13975 -3.14141 -0.00481 -0.00478 3.13182 -3.13644 0.00124 0.00016 3.13784 -3.13061 0.00592 0.00711 -3.13954 -0.00164 3.13359 -3.13819 -0.00296 -0.00951 3.13632 3.12718 -0.01017 -3.13228 0.00809 0.00282 -3.14000 -3.12658 -0.00009 0.01381 3.14031 0.02852 -3.12036 -3.09804 0.03627 3.13294 -0.01288 -0.02327 3.11409 0.00635 -3.11323 3.14059 0.02101 0.01800 -3.12787 -3.11936 0.01796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.001301 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.061440e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 1 1 1 3 3 3 5 5 6 6 6 7 7 8 8 8 12 12 12 16 16 18 18 20 20 22 22 24 25 25 28 28 28 31 32 32 34 34 36 36 38 40 40 40 41 41 44 44 45 45 47 47 49 49 50 50 52 52 54 54 56 56 57 57 59 59 61 61 62 62 64 66 2 3 5 6 7 4 8 12 16 24 25 28 41 31 38 9 10 11 13 14 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 41 44 64 42 43 45 66 46 47 48 49 50 67 51 52 53 54 55 56 57 67 58 59 60 61 62 66 63 64 65 67 2.3406 2.2783 2.1087 2.1778 2.1004 1.5037 1.8132 1.8191 1.3438 1.3618 1.4884 1.488 1.5137 1.3604 1.3451 1.097 1.0978 1.0957 1.0982 1.0985 1.0979 1.0892 1.393 1.0908 1.3939 1.0917 1.3981 1.0912 1.3912 1.5105 1.1002 1.1032 1.1025 1.0994 1.5117 1.3911 1.0905 1.398 1.0919 1.3931 1.0907 1.3934 1.0892 1.5059 1.4194 1.4045 1.094 1.0964 1.4408 1.4345 1.0889 1.3645 1.0931 1.4348 1.4056 1.4285 1.0926 1.3949 1.092 1.3952 1.0925 1.406 1.4369 1.4298 1.0925 1.3632 1.0924 1.4369 1.4053 1.4304 1.0923 1.3902 1.0928 1.4294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 2 2 2 2 3 3 5 5 6 1 1 1 4 4 8 1 1 16 1 1 1 25 25 28 1 1 31 3 3 3 9 9 10 3 3 3 13 13 14 5 5 17 16 16 19 18 18 21 20 20 23 5 5 22 6 6 6 24 24 26 6 6 6 29 29 30 7 7 28 31 31 33 32 32 35 34 34 37 7 7 36 41 41 44 6 6 6 40 40 42 40 40 45 44 44 46 45 45 48 47 47 50 49 49 51 50 50 53 52 52 55 54 54 57 56 56 58 57 57 60 59 59 62 61 61 63 40 40 62 44 44 61 49 49 56 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 32 32 32 34 34 34 36 36 36 38 38 38 40 40 40 41 41 41 41 41 41 44 44 44 45 45 45 47 47 47 49 49 49 50 50 50 52 52 52 54 54 54 56 56 56 57 57 57 59 59 59 61 61 61 62 62 62 64 64 64 66 66 66 67 67 67 3 5 6 7 5 7 6 7 7 4 8 12 8 12 12 16 24 24 25 28 41 28 41 41 31 38 38 9 10 11 10 11 11 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 22 25 25 24 26 27 26 27 27 29 30 31 30 31 31 28 32 32 33 34 34 35 36 36 37 38 38 36 39 39 44 64 64 40 42 43 42 43 43 45 66 66 46 47 47 48 49 49 50 67 67 51 52 52 53 54 54 55 56 56 57 67 67 58 59 59 60 61 61 62 66 66 63 64 64 62 65 65 61 67 67 56 66 66 90.3613 90.3164 97.0135 90.719 102.196 97.0794 79.8454 160.6895 80.8899 115.8851 117.2827 110.0499 105.8455 106.0434 100.0817 128.5874 111.8749 118.8355 100.9367 103.725 113.8259 112.6873 112.2605 112.5839 112.7745 127.3467 119.3784 111.0287 106.2641 106.113 112.2781 109.4805 111.4716 106.4128 107.6401 110.4792 109.9012 110.5116 111.7193 116.3497 122.5748 121.0664 119.6457 118.8678 121.4839 120.7907 118.7114 120.4889 121.0167 119.4128 119.5689 121.5502 115.3207 123.1289 109.604 112.0972 107.5417 111.3956 109.027 107.0268 107.7205 111.6291 110.9999 106.8272 108.257 111.1959 116.2457 121.451 122.2464 119.5143 119.2337 121.2471 120.3553 118.8623 120.7821 121.53 119.1299 119.34 121.9443 115.9537 122.0603 122.3983 118.6169 118.9847 114.8738 105.9845 105.9068 113.1396 110.6052 105.657 123.0875 119.2021 117.7006 119.4312 121.7944 118.7558 119.9918 121.5787 118.4208 122.3228 118.2182 119.4517 119.1876 120.6318 120.18 119.8239 120.4049 119.7706 120.0759 120.9023 119.0214 122.026 119.1277 118.8457 118.4002 121.1825 120.4163 120.5051 121.1485 118.3463 121.9315 119.2361 118.8269 119.2684 120.5008 120.2294 122.0496 118.8589 119.0799 120.294 120.3095 119.3961 119.4794 120.3367 120.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A136 3 1 6 2 -1 187.3748 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 2 2 2 5 5 5 7 7 7 4 4 4 8 8 8 12 12 12 2 2 3 3 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 3 3 5 5 6 6 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 1 1 24 24 1 1 16 16 1 1 1 28 28 28 41 41 41 1 1 1 25 25 25 41 41 41 1 1 1 25 25 25 28 28 28 1 1 38 38 1 1 31 31 5 5 17 17 16 16 19 19 18 18 21 21 20 20 23 23 5 5 5 22 22 22 6 6 29 29 30 30 7 7 28 28 31 31 33 33 32 32 35 35 34 34 37 37 44 44 44 64 64 64 41 41 64 64 41 41 44 44 40 40 66 66 40 40 45 45 44 44 46 46 45 45 48 48 47 47 67 67 47 47 50 50 49 49 51 51 50 50 53 53 52 52 55 55 54 54 67 67 54 54 57 57 56 56 58 58 57 57 60 60 59 59 66 66 59 59 62 62 61 61 63 63 44 44 61 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 40 40 40 40 40 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 45 45 45 45 47 47 47 47 49 49 49 49 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 57 57 57 57 59 59 59 59 61 61 61 61 61 61 61 61 62 62 62 62 66 66 66 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 41 41 41 41 41 41 41 41 41 31 31 31 31 38 38 38 38 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 38 38 38 38 41 41 41 41 41 41 44 44 44 44 64 64 64 64 45 45 45 45 66 66 66 66 47 47 47 47 49 49 49 49 50 50 50 50 67 67 67 67 52 52 52 52 54 54 54 54 56 56 56 56 57 57 57 57 67 67 67 67 59 59 59 59 61 61 61 61 62 62 62 62 66 66 66 66 64 64 64 64 67 67 67 4 8 12 4 8 12 4 8 12 25 28 41 25 28 41 25 28 41 16 24 16 24 16 24 16 24 25 28 41 25 28 41 25 28 41 31 38 31 38 31 38 31 38 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 17 18 17 18 22 25 22 25 24 26 27 24 26 27 24 26 27 29 30 31 29 30 31 29 30 31 40 42 43 40 42 43 40 42 43 28 32 28 32 36 39 36 39 19 20 19 20 21 22 21 22 23 24 23 24 5 25 5 25 6 26 27 6 26 27 7 32 7 32 7 32 33 34 33 34 35 36 35 36 37 38 37 38 7 39 7 39 6 42 43 6 42 43 45 66 45 66 62 65 62 65 46 47 46 47 61 67 61 67 48 49 48 49 50 67 50 67 51 52 51 52 56 66 56 66 53 54 53 54 55 56 55 56 57 67 57 67 58 59 58 59 49 66 49 66 60 61 60 61 62 66 62 66 63 64 63 64 44 67 44 67 40 65 40 65 49 56 49 106.203 -20.0785 -133.5253 -163.3952 70.3233 -43.1236 15.4336 -110.8479 135.7052 -126.7512 -11.1909 111.7574 105.3161 -139.1237 -16.1753 -9.0833 106.4769 -130.5747 55.6438 -114.5029 -34.7942 155.0591 152.7125 -17.4342 148.7224 -21.4243 125.0289 -118.1261 4.558 35.9676 152.8126 -84.5033 -145.3678 -28.5228 94.1613 108.0603 -63.6864 -161.4863 26.767 15.0501 -156.6966 11.0723 -160.6744 -56.6063 -178.9665 62.2718 172.3221 49.9619 -68.7998 62.308 -60.0521 -178.8139 -58.9971 -176.7743 60.9986 67.0547 -50.7225 -172.9496 176.9129 59.1356 -63.0915 6.9721 -171.9401 176.5276 -2.3846 173.3341 -6.5525 2.1173 -177.7693 -49.4465 -173.6792 68.9477 -159.4879 76.2794 -41.0937 72.1316 -52.1012 -169.4742 -76.9256 166.0979 41.4298 31.3618 -85.6147 149.7172 159.5733 42.5968 -82.0713 177.8395 -56.4717 55.4627 63.9573 -170.3539 -58.4195 -64.4776 61.2112 173.1457 10.0279 -172.6594 -177.4972 -0.1845 171.4922 -10.8135 0.2288 177.9231 -179.7141 0.8622 1.4239 -177.9998 179.8542 0.937 0.4416 -178.4757 178.3626 -1.1712 -0.558 179.9082 -0.3547 179.5229 -179.8954 -0.0178 40.3421 164.983 -77.1263 -139.5425 -14.9016 102.9891 -36.7294 145.9812 81.301 -95.9884 -161.6421 21.0685 179.2345 0.025 -3.6154 177.1751 179.8758 0.0912 0.6804 -179.1042 -179.9014 -0.0502 0.315 -179.8338 -0.1119 -177.6656 179.7426 2.189 93.342 -28.5435 -146.8523 -86.5642 151.5503 33.2414 5.4337 -175.731 -174.6604 4.1749 176.3675 -4.8866 -3.542 175.2039 2.7132 -178.8711 -176.1385 2.2772 -1.8011 178.442 177.0968 -2.6601 -179.1 -0.1921 -0.674 178.2339 179.4843 -1.5091 -1.5912 177.4154 -0.6624 179.0548 -179.6572 0.06 -178.6876 1.0706 0.3484 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 8 12 16 18 20 22 24 25 28 31 32 34 36 38 40 41 44 45 47 49 50 52 54 56 57 59 61 62 64 66 67 9 10 11 13 14 15 17 19 21 23 26 27 29 30 33 35 37 39 42 43 46 48 51 53 55 58 60 63 65 5 6 7 4 3 1 def2SVP 2 S 5 1.00 1.0449827566e+04 1.5717365221e+03 3.5712065523e+02 1.0025185935e+02 3.0812727554e+01 1.9708362484e-03 1.4754727977e-02 6.6679112875e-02 1.7228924084e-01 1.5883786100e-01 S 3 1.00 5.1923789434e+01 5.7045760975e+00 2.3508376809e+00 -1.0009298909e-01 6.0841752753e-01 5.4352153355e-01 S 1 1.00 4.4605124672e-01 1.0000000000e+00 S 1 1.00 1.6848856190e-01 1.0000000000e+00 S 1 1.00 5.5344229413e-02 1.0000000000e+00 P 5 1.00 3.0766790569e+02 7.2102015515e+01 2.2532680262e+01 7.8991765444e+00 2.8767268321e+00 -8.7801484118e-03 -6.3563355471e-02 -2.4016428276e-01 -4.7798866557e-01 -3.8515850005e-01 P 1 1.00 7.7459363955e-01 1.0000000000e+00 P 1 1.00 2.1037699698e-01 1.0000000000e+00 P 1 1.00 5.0046271086e-02 1.0000000000e+00 D 1 1.00 6.5000000000e-01 1.0000000000e+00 D 1 1.00 1.2284803390e-01 1.0000000000e+00 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.1052690 5.4147450 209.82297100 30.65472600 0.00000000 0.00000000 P - G 2 2 9.7712710 5.0739910 146.33618200 24.12787700 0.00000000 0.00000000 D - G 2 2 7.6714230 4.1365650 67.51589700 9.87010400 0.00000000 0.00000000 F - G 2 2 11.3600000 5.6800000 -28.34061600 -4.94462900 0.00000000 0.00000000 2 17 No pseudopotential on this center. 3 16 No pseudopotential on this center. 4 8 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 67 67 67 1.00e+00 60 T Grimme-D3(BJ) -0.2109506404 C31H29ClN3ORuS(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598.9392 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1.48750 1.49200 1.51353 1.51727 1.52575 1.54409 1.54785 1.55642 1.55955 1.56709 1.57041 1.58027 1.58527 1.59093 1.59552 1.59775 1.60028 1.60468 1.61035 1.61373 1.61519 1.61835 1.62339 1.62812 1.63379 1.63662 1.64337 1.64636 1.64763 1.65266 1.65787 1.66019 1.66257 1.66325 1.66625 1.66945 1.67380 1.67520 1.67724 1.67845 1.68584 1.68840 1.69184 1.69407 1.69775 1.70086 1.70280 1.71361 1.71741 1.72148 1.72819 1.74003 1.74535 1.74715 1.75652 1.76418 1.76620 1.77062 1.77407 1.77984 1.79558 1.79952 1.81008 1.81848 1.82517 1.82926 1.83236 1.83541 1.83810 1.84413 1.85204 1.85434 1.85639 1.85807 1.85932 1.86790 1.87106 1.87145 1.87761 1.88172 1.88636 1.89058 1.89738 1.89933 1.90306 1.90670 1.90842 1.91526 1.92196 1.93412 1.93537 1.94760 1.94942 1.95689 1.96223 1.96866 1.97185 1.98254 1.99112 1.99806 2.00090 2.00908 2.01107 2.01963 2.02410 2.02694 2.03124 2.03706 2.04752 2.04957 2.05641 2.06483 2.07260 2.07823 2.08743 2.09690 2.09925 2.10616 2.11100 2.11695 2.13115 2.13736 2.14181 2.14791 2.15262 2.16645 2.17579 2.18133 2.18695 2.19456 2.19960 2.20767 2.21772 2.22639 2.23001 2.24226 2.24887 2.25544 2.26412 2.27000 2.27328 2.28508 2.29288 2.29389 2.29753 2.29986 2.30463 2.31267 2.32029 2.32575 2.32949 2.33007 2.33956 2.34242 2.36818 2.37267 2.38097 2.39227 2.40830 2.41223 2.43837 2.43868 2.45484 2.46634 2.46919 2.48353 2.49400 2.50126 2.50718 2.51263 2.51929 2.52530 2.52885 2.54633 2.55298 2.57465 2.57750 2.58607 2.58703 2.59056 2.59537 2.59991 2.60504 2.61061 2.61635 2.62052 2.62484 2.63345 2.64724 2.65129 2.65633 2.66535 2.66871 2.68225 2.69020 2.69161 2.69636 2.69943 2.71050 2.72241 2.72700 2.73999 2.75007 2.76726 2.77870 2.78295 2.79005 2.79817 2.82025 2.83194 2.83461 2.84470 2.85135 2.87164 2.88288 2.89320 2.89464 2.91160 2.91920 2.92969 2.93345 2.95116 2.95434 2.97357 2.98430 2.99613 3.00045 3.01023 3.03633 3.05626 3.10638 3.11564 3.20848 3.22560 3.24514 3.29451 3.40243 3.49126 3.49652 3.51298 3.57212 45.12780 1-A. 4.1300 3.8426 -4.7552 7.3780 -151.1177 -182.5432 -249.0264 26.8555 2.8715 -3.3796 43.1114 11.6859 -54.7973 26.8555 2.8715 -3.3796 134.8694 26.7276 -39.8561 55.1856 84.8226 -0.9908 110.0280 -6.9359 3.1888 4.1418 -17595.3037 -5724.3702 -1256.2452 480.9474 332.0246 333.1476 -34.9273 -44.6513 -3.6396 -4468.3736 -4072.7582 -1482.3419 -63.7166 114.6615 -21.2584 C31H29ClN3ORuS(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598.9392 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;41;44;45;47;49;50;52;54;56;57;59;61;62;64;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;42;43;46;48;51;53;55;58;60;63;65/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4634,-.186,-.2352;2.3671,-.2855,2.1013;4.6324,-.8816,-.1899;4.8758,-2.301,-.6226;2.6662,1.9112,-.1492;.3953,.4135,-.5613;1.5845,-2.0882,-.3789;5.5386,-.6764,1.3671;5.5313,.3715,1.6917;6.5551,-1.0478,1.1825;5.015,-1.2918,2.1072;5.6441,.1589,-1.2867;5.2109,.0636,-2.2913;6.6656,-.2453,-1.28;5.619,1.2051,-.9546;3.5852,2.6381,.5088;4.3957,2.0822,.9783;3.509,4.025,.6148;4.2844,4.5681,1.1566;2.4293,4.6862,.0316;2.3371,5.772,.0976;1.4517,3.9297,-.6217;.5774,4.4059,-1.0682;1.5927,2.5475,-.6942;.5835,1.6491,-1.3695;-.366,2.1753,-1.5483;.9751,1.3453,-2.3551;-.1769,-.7087,-1.3534;.1772,-.6012,-2.3919;-1.2749,-.6637,-1.3852;.3004,-2.0426,-.826;-.5018,-3.1789,-.8466;-1.5307,-3.1038,-1.1998;.0238,-4.3939,-.3972;-.5903,-5.2968,-.4034;1.3389,-4.4293,.0609;1.7933,-5.3537,.4197;2.0904,-3.2559,.0568;3.1338,-3.2364,.369;-1.7924,1.1407,.5166;-.3741,.6752,.7157;-.302,-.2439,1.3047;.2046,1.4259,1.2667;-2.8914,.2426,.4929;-2.7623,-1.1657,.7682;-1.7911,-1.5688,1.0509;-3.8333,-2.0095,.7159;-3.7046,-3.0706,.9447;-5.1473,-1.5363,.3872;-6.2594,-2.3932,.3185;-6.1227,-3.4601,.5108;-7.5252,-1.892,.0147;-8.38,-2.5696,-.0351;-7.7071,-.5288,-.2203;-8.7017,-.1413,-.453;-6.6241,.3656,-.1579;-6.7862,1.7756,-.3826;-7.7857,2.154,-.6096;-5.7255,2.6286,-.3088;-5.863,3.6998,-.4731;-4.4041,2.1477,-.0133;-3.3023,3.0144,.0841;-3.455,4.0886,-.042;-2.032,2.5141,.3467;-1.1962,3.2114,.4442;-4.2028,.7488,.2067;-5.3209,-.1394,.144; 0.1647580 0.0545919 0.0436741 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 729 729 729 729 729 MxSgAt= 67 MxSgA2= 67. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 729 729 729 729 729 MxSgAt= 67 MxSgA2= 67. 1 1.62485156e+00 1.51179806e+00 -1.87085033e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 44 17 16 8 7 7 7 6 1 1 1 6 1 1 1 6 1 6 1 6 1 6 1 6 6 1 1 6 1 1 6 6 1 6 1 6 1 6 1 6 6 1 1 6 6 1 6 1 6 6 1 6 1 6 1 6 6 1 6 1 6 6 1 6 1 6 6 -0.012317779 -0.005595523 -0.021469538 -0.004005460 -0.000734999 0.012548185 -0.011005589 -0.006486073 -0.008184683 0.003562465 0.003323703 0.002788312 -0.001046896 0.008760677 0.002197497 0.004847662 0.001037722 0.000569434 0.001382313 -0.005470553 0.003820590 0.001400354 0.001445734 -0.000157686 -0.000215196 -0.000017875 -0.000110456 0.000467231 -0.000372539 0.000523779 -0.000506774 -0.000569798 -0.000015035 0.004425338 0.002226109 0.000087096 -0.002736207 -0.000837393 0.002156692 0.000313414 -0.000338127 0.001825299 -0.000885342 0.000264260 -0.000099613 -0.001930101 0.002111205 -0.001628680 -0.000259886 0.000410423 -0.000201152 -0.000243325 -0.000244100 -0.000370630 0.000127760 -0.000046917 0.000016552 -0.000144498 -0.000633291 -0.000112065 0.000044347 -0.000165512 -0.000031768 0.001133308 -0.000845261 0.000902478 -0.000109897 0.000214292 -0.000174657 0.001013564 0.008750677 -0.001758937 0.000281210 0.001207178 0.000772853 -0.000372494 -0.000992911 0.001918446 0.002057456 0.000489749 0.003990819 0.002350012 -0.001516668 0.000975618 0.002294698 0.000888269 0.003449341 -0.000608554 0.000553516 0.001450063 0.007200876 -0.006371719 -0.000620536 0.000251603 0.001900334 0.000803967 0.000033243 -0.000073657 -0.000220497 -0.000544971 -0.000021526 -0.000243374 -0.000147757 0.000229149 -0.000062780 -0.000458969 0.000053389 -0.000356566 0.000012973 0.000169009 0.000000232 -0.001074390 -0.004062107 -0.001889508 0.000096351 -0.000586545 -0.000470566 -0.000254188 0.000055259 0.000988595 0.006934324 0.002398949 -0.004697950 0.000255741 -0.000314221 0.000572282 -0.000109442 0.000347041 0.000431152 -0.000590532 -0.001615795 -0.000195809 -0.000308667 0.000606369 0.000948721 -0.000004408 -0.000334754 -0.000719151 0.000909931 -0.000449189 0.000374387 0.000269751 -0.000038802 -0.000230725 0.000103652 0.000261092 0.000054613 -0.000322446 -0.000244965 -0.000029105 0.000246062 0.000071186 -0.000032031 0.000183276 -0.000396391 0.000032662 -0.000212716 0.000182080 -0.000059535 -0.000184610 0.000275746 0.000021863 -0.000158152 -0.000175864 -0.000083673 -0.000615386 0.000172231 -0.000109974 0.000020968 -0.000515426 -0.000018586 -0.000257911 0.000047390 -0.000081943 -0.000288008 0.000990985 0.000130829 0.000080901 -0.000251677 -0.000080528 0.000740279 -0.000350883 0.000066057 -0.000700348 0.001045257 0.000186007 -0.000047028 -0.000238882 -0.000202992 -0.000276007 0.000253552 0.000716396 0.000060664 0.000769084 -0.000425996 0.000154777 -0.000350025 -0.000029208 -0.000312572 -0.000251647 -0.000144886 0.021469538 0.002859795 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) Closed 1 1 1 -2390.40116695801 -2390.40117748448 -0.000010526469 -2390.40117755045 -0.000000065967 -2390.40117766036 -0.000000109911 -2390.40117767021 -0.000000009849 -2390.40117767622 -0.000000006004 -2390.40117767844 -0.000000002228 -2390.40117767916 -0.000000000716 -2390.40117767924 -0.000000000076 -2390.40117767934 -0.000000000104 -2390.40117767931 0.000000000033 -2390.40117768 11 2.311308696423e+03 -1.542808579905e+04 5.780803914662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 38152495 LenY= 37583225 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT47020.600S 2025-09-16T19:51:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Ru Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.272045 -0.555933 0.447664 -0.493358 -0.200295 -0.486140 -0.216058 -0.025787 0.068599 0.072190 0.133256 -0.038307 0.089894 0.085236 0.060775 0.136961 0.008153 0.019574 0.029566 0.082013 0.036175 0.018879 0.018725 -0.051275 0.284415 0.042943 0.048649 0.269060 0.050881 0.052766 -0.041022 0.012251 0.009959 0.082536 0.029231 0.012248 0.029243 0.136675 0.071254 -0.086618 0.175770 0.105186 0.091390 0.099152 -0.079607 -0.027339 -0.005702 -0.023090 0.063675 -0.032383 -0.017361 0.046521 0.002716 -0.027602 -0.010531 0.057832 0.001779 -0.010473 -0.010262 -0.016513 0.073949 -0.036967 -0.020941 -0.018556 -0.038769 0.066802 0.074300 1.00000 -101.55672 -89.09580 -19.20136 -14.50532 -14.50083 -14.48634 -10.37219 -10.36304 -10.36240 -10.35928 -10.35548 -10.33995 -10.33693 -10.33237 -10.32944 -10.32859 -10.32641 -10.32234 -10.31689 -10.31659 -10.31025 -10.29488 -10.29274 -10.28745 -10.28733 -10.28691 -10.28387 -10.28233 -10.28149 -10.28120 -10.28119 -10.27926 -10.27479 -10.27368 -10.27337 -10.27225 -10.27097 -9.50597 -8.17209 -7.27339 -7.26636 -7.26629 -6.14015 -6.13928 -6.13568 -3.12168 -1.96418 -1.96117 -1.95952 -1.12157 -1.09578 -1.07842 -1.05724 -0.97325 -0.93442 -0.93252 -0.92276 -0.91709 -0.91117 -0.90231 -0.89771 -0.88105 -0.85854 -0.85046 -0.83465 -0.83131 -0.82482 -0.82327 -0.80915 -0.78980 -0.77052 -0.76295 -0.75431 -0.73381 -0.72149 -0.71982 -0.71381 -0.70887 -0.69549 -0.68379 -0.66201 -0.64126 -0.63886 -0.63586 -0.62560 -0.61432 -0.61067 -0.60339 -0.59855 -0.59577 -0.59281 -0.58807 -0.58442 -0.57799 -0.57228 -0.56713 -0.56275 -0.55565 -0.55439 -0.55362 -0.54571 -0.54265 -0.53628 -0.53330 -0.52894 -0.52770 -0.52416 -0.51958 -0.51726 -0.50812 -0.50475 -0.50348 -0.50114 -0.49892 -0.49426 -0.49018 -0.48495 -0.48433 -0.48198 -0.48052 -0.47235 -0.45712 -0.45152 -0.45076 -0.44011 -0.43539 -0.43400 -0.43198 -0.42864 -0.41943 -0.41575 -0.40773 -0.39881 -0.39536 -0.38754 -0.38494 -0.38172 -0.38037 -0.36458 -0.36261 -0.34543 -0.33447 -0.32472 -0.32095 -0.31614 -0.28928 -0.20792 -0.17136 -0.15615 -0.15388 -0.15068 -0.13397 -0.12264 -0.11540 -0.09892 -0.08801 -0.07836 -0.06701 -0.06282 -0.05712 -0.04584 -0.04144 -0.03585 -0.03197 -0.02749 -0.02594 -0.01457 -0.01361 -0.01200 -0.00687 -0.00427 -0.00091 0.00126 0.00304 0.00498 0.00951 0.01176 0.01388 0.02004 0.02349 0.02501 0.02732 0.03332 0.03749 0.03795 0.04686 0.04838 0.05026 0.05589 0.05841 0.06349 0.06391 0.06786 0.07182 0.07990 0.08265 0.08935 0.09598 0.10116 0.10707 0.10978 0.11309 0.11917 0.12569 0.12804 0.13881 0.14336 0.14625 0.14996 0.15299 0.15856 0.16379 0.16749 0.17273 0.17431 0.17832 0.18088 0.18396 0.18762 0.19155 0.19418 0.19505 0.19871 0.20056 0.20925 0.21370 0.21564 0.22420 0.22537 0.22842 0.24402 0.24782 0.25066 0.25594 0.25737 0.26364 0.27022 0.27329 0.27786 0.27977 0.28211 0.29133 0.29633 0.29925 0.30338 0.30936 0.31289 0.31838 0.32212 0.32621 0.32852 0.33189 0.33550 0.33760 0.34293 0.34559 0.34944 0.35142 0.35549 0.35824 0.36348 0.36478 0.37139 0.37613 0.37982 0.38257 0.38532 0.39036 0.39100 0.39434 0.39869 0.40317 0.40907 0.41326 0.41794 0.42103 0.42499 0.42649 0.42760 0.43949 0.44191 0.44386 0.45010 0.45244 0.45927 0.46221 0.46541 0.46899 0.47433 0.47924 0.48119 0.48569 0.48784 0.49178 0.49507 0.50107 0.50357 0.51130 0.51624 0.52141 0.52481 0.52600 0.52944 0.53185 0.53287 0.53556 0.54328 0.54699 0.55099 0.55357 0.55556 0.55948 0.56303 0.56543 0.56735 0.57078 0.57183 0.57300 0.57968 0.58109 0.58371 0.58503 0.58852 0.58943 0.59347 0.59679 0.60003 0.60147 0.60638 0.60953 0.61239 0.61349 0.61659 0.62139 0.62608 0.62856 0.62967 0.63335 0.64128 0.64394 0.64676 0.65093 0.65357 0.65472 0.65833 0.66532 0.66848 0.66918 0.67538 0.67722 0.67936 0.68439 0.69071 0.69655 0.70454 0.70650 0.70875 0.71396 0.71834 0.72303 0.73201 0.73964 0.74451 0.74773 0.75124 0.75783 0.76462 0.76633 0.77302 0.78231 0.79381 0.79487 0.80598 0.81558 0.82122 0.82595 0.82815 0.83478 0.84329 0.85308 0.86019 0.87525 0.88130 0.89353 0.89467 0.90405 0.90527 0.91776 0.93098 0.93620 0.94900 0.95247 0.96617 0.97158 0.98333 0.98969 0.99584 0.99976 1.01115 1.01288 1.02252 1.02533 1.03320 1.03707 1.04023 1.05001 1.06122 1.06444 1.07208 1.08122 1.08462 1.09472 1.09539 1.09802 1.09940 1.10790 1.11238 1.11912 1.12146 1.13032 1.13346 1.13915 1.14353 1.14866 1.15116 1.15795 1.15827 1.16103 1.16386 1.16905 1.17460 1.17819 1.18332 1.19035 1.19795 1.20044 1.20679 1.21777 1.22138 1.22947 1.23593 1.24259 1.24733 1.24918 1.25298 1.25746 1.26572 1.27363 1.27743 1.28436 1.29462 1.30195 1.30849 1.31918 1.32259 1.33387 1.35672 1.36244 1.38137 1.38632 1.40039 1.40883 1.42172 1.42503 1.42941 1.43269 1.43859 1.45224 1.48446 1.48656 1.49623 1.51128 1.51842 1.52692 1.54420 1.54856 1.55811 1.55968 1.56687 1.57060 1.57941 1.58565 1.59014 1.59608 1.59759 1.60145 1.60389 1.61074 1.61443 1.61624 1.61763 1.62303 1.63329 1.63445 1.63643 1.64410 1.64626 1.64767 1.65357 1.65937 1.65978 1.66240 1.66478 1.66661 1.66949 1.67434 1.67528 1.67633 1.67693 1.68638 1.68845 1.69073 1.69319 1.69763 1.70093 1.70409 1.71142 1.71599 1.72180 1.72691 1.73801 1.74565 1.74649 1.75346 1.76254 1.76974 1.77261 1.77376 1.78052 1.79239 1.79843 1.81223 1.81806 1.82493 1.82906 1.83305 1.83423 1.83793 1.84269 1.84949 1.85193 1.85374 1.85567 1.85949 1.86534 1.86760 1.87126 1.87615 1.88099 1.88781 1.88800 1.89587 1.89947 1.90312 1.91000 1.91207 1.91479 1.92245 1.93353 1.93502 1.94770 1.94888 1.95686 1.96384 1.96951 1.97238 1.98305 1.99086 1.99660 1.99855 2.00929 2.01134 2.02003 2.02426 2.02780 2.02887 2.03717 2.04822 2.04877 2.05609 2.07025 2.07431 2.07678 2.08095 2.09662 2.09760 2.10626 2.11127 2.11665 2.13020 2.13453 2.14031 2.14644 2.15310 2.16782 2.17552 2.18051 2.18622 2.19435 2.19734 2.20445 2.21768 2.22356 2.22954 2.24226 2.24578 2.25645 2.26032 2.26715 2.27241 2.28371 2.29043 2.29520 2.29712 2.29789 2.30502 2.31043 2.31901 2.32338 2.32458 2.32848 2.33789 2.34196 2.36482 2.37304 2.38424 2.39270 2.40776 2.41173 2.43730 2.43796 2.45300 2.46469 2.46848 2.48187 2.49041 2.49882 2.50610 2.51089 2.51880 2.52073 2.52838 2.54605 2.55197 2.57217 2.57546 2.58214 2.58459 2.59110 2.59155 2.59939 2.60535 2.60917 2.61554 2.62164 2.62303 2.62982 2.64677 2.64941 2.65417 2.66425 2.66786 2.68334 2.68877 2.68992 2.69730 2.69908 2.70958 2.72037 2.72665 2.74155 2.74859 2.76909 2.77704 2.78368 2.78982 2.79253 2.81887 2.82628 2.83295 2.84582 2.85189 2.87086 2.87598 2.89241 2.89360 2.91142 2.91807 2.92729 2.93296 2.94953 2.95272 2.97233 2.98498 2.99548 2.99966 3.00942 3.03360 3.04758 3.10716 3.11495 3.20683 3.22231 3.24906 3.29356 3.40177 3.49255 3.49622 3.51203 3.57146 45.12931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Ru Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.268290 -0.546387 0.447797 -0.487695 -0.199036 -0.486866 -0.214525 -0.023058 0.070508 0.072995 0.125905 -0.044358 0.090631 0.082105 0.063558 0.131123 0.024328 0.018926 0.029578 0.079203 0.035506 0.020902 0.019057 -0.047618 0.271879 0.041047 0.051350 0.256809 0.054608 0.050479 -0.028534 0.012337 0.009634 0.081776 0.028583 0.012397 0.028505 0.145447 0.063595 -0.090516 0.182754 0.098222 0.085623 0.097254 -0.079294 -0.025123 -0.006691 -0.021871 0.064127 -0.032420 -0.017078 0.046407 0.002706 -0.027358 -0.010500 0.057972 0.001602 -0.010512 -0.010659 -0.016469 0.074164 -0.037331 -0.021013 -0.018121 -0.038675 0.066922 0.075101 1.00000 1.53577992e+00 1.49028306e+00 -1.60076034e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9036 3.7879 -4.0687 6.7927 -150.5372 -181.8459 -249.2808 25.9994 5.0179 -4.9188 43.3507 12.0421 -55.3928 25.9994 5.0179 -4.9188 140.6937 24.6130 -38.9437 57.0020 74.4683 0.2595 106.5736 -3.1052 14.1920 2.8644 -17540.7676 -5757.7486 -1239.5071 454.6734 395.5925 305.3534 -37.0870 -55.6621 -1.5455 -4462.0759 -4067.1213 -1485.1074 -109.4104 146.5149 -7.0617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2390.4011777 3.494E-9 1.021E-5 31.9612129,8.8306001,-40.791813,-19.4918554,5.7411268,3.7159169 C01 [X(C31H29Cl1N3O1Ru1S1)] -1.5859743 1.4683424 1.5718312 0.000041773 0.000029041 -0.000006696 -0.000000297 0.000010117 0.000031120 0.000014083 -0.000033842 0.000011548 0.000015378 0.000030851 -0.000000602 0.000008488 -0.000009742 -0.000001744 -0.000010435 -0.000000647 -0.000021772 0.000008686 -0.000027540 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-0.000005351 0.000004343 0.000000199 0.000001019 0.000000219 0.000001416 0.000002693 -0.000006559 -0.000000137 0.000002075 0.000000510 -0.000002860 -0.000008070 0.000034803 0.000012156 -0.000001365 -0.000001332 -0.000002569 0.000002676 -0.000017377 -0.000007265 -0.000003410 0.000004971 0.000021941 -0.000000375 -0.000001239 -0.000002144 -0.000000385 -0.000003097 -0.000002108 -0.000002923 -0.000001616 0.000001883 0.000002942 0.000006726 -0.000001571 -0.000000066 0.000003918 -0.000002943 0.000000247 0.000000673 -0.000000268 0.000000997 0.000001116 -0.000001206 0.000000001 0.000001050 0.000000434 0.000000657 0.000001669 -0.000000488 0.000000090 0.000000526 0.000000490 0.000000351 0.000000639 0.000001633 0.000000261 0.000000982 0.000000401 -0.000000150 -0.000000373 0.000001697 0.000000221 -0.000000234 0.000000156 0.000000568 0.000001197 0.000000307 -0.000000020 -0.000001678 0.000000436 -0.000000415 0.000000176 0.000000621 -0.000001946 0.000000161 0.000001959 0.000000133 -0.000000136 0.000000329 0.000002466 0.000000719 -0.000001257 0.000000301 0.000002190 0.000002604 0.000001057 0.000000456 -0.000001814 0.000004327 0.000009700 0.000002798 0.000004533 -0.000002444 -0.000003590 0.000001156 0.000003364 0.000000816 -0.000002282 -0.000000960 -0.000000119 598.9392 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;41;44;45;47;49;50;52;54;56;57;59;61;62;64;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;42;43;46;48;51;53;55;58;60;63;65/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3333,-.1797,.0234;-2.1645,-.2483,-2.3101;-4.4993,-.8756,-.0984;-4.7548,-2.3007,.3078;-2.5352,1.9183,-.0412;-.2768,.4163,.4214;-1.4577,-2.0832,.1691;-5.3569,-.6502,-1.68;-5.3405,.4018,-1.9903;-6.3783,-1.0245,-1.5319;-4.8101,-1.2556,-2.4114;-5.5454,.1499,.9801;-5.1435,.0415,1.9964;-6.5658,-.2546,.9364;-5.5109,1.2004,.6627;-3.4339,2.6535,-.7178;-4.229,2.1034,-1.2195;-3.3556,4.0417,-.8031;-4.1144,4.5915,-1.3615;-2.2951,4.6956,-.178;-2.2018,5.7822,-.2268;-1.3376,3.931,.4952;-.478,4.4017,.9749;-1.4796,2.5479,.5452;-.4911,1.6411,1.2395;.4519,2.1653,1.4547;-.9128,1.3242,2.2084;.2714,-.716,1.216;-.1148,-.6223,2.2443;1.3679,-.6709,1.2825;-.1881,-2.043,.6565;.614,-3.1791,.6869;1.6314,-3.1082,1.0729;.1036,-4.3883,.2055;.718,-5.2909,.2189;-1.1966,-4.4182,-.2936;-1.6388,-5.338,-.6785;-1.9489,-3.2453,-.2974;-2.982,-3.2222,-.6416;1.9426,1.1587,-.5785;.5316,.6952,-.8276;.4785,-.2161,-1.4306;-.0304,1.4529,-1.3864;3.0411,.2609,-.5325;2.9219,-1.1437,-.8302;1.9602,-1.5436,-1.1482;3.9914,-1.9877,-.7558;3.8708,-3.0458,-1.0024;5.2942,-1.5183,-.3803;6.4043,-2.3755,-.2884;6.2745,-3.4398,-.4989;7.6596,-1.8778,.0611;8.5131,-2.5557,.1284;7.8331,-.5178,.3196;8.8196,-.133,.5882;6.7517,.3769,.2354;6.9056,1.7838,.4836;7.8972,2.1597,.7464;5.847,2.6373,.3882;5.9784,3.7063,.5708;4.5358,2.1598,.0455;3.4368,3.0272,-.0747;3.5846,4.0997,.0703;2.1757,2.5298,-.3831;1.3427,3.228,-.4973;4.3426,.7638,-.1991;5.459,-.1247,-.1134; Gaussian 16 GINC-GATCHAN80 IROCA Ru2a-Cl ES64L-G16RevA.03 195 C1[X(C31H29ClN3ORuS)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBasFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598.9392 AuxInfo=1/0/N:8;12;16;18;20;22;24;25;28;31;32;34;36;38;40;41;44;45;47;49;50;52;54;56;57;59;61;62;64;66;67;2;5;6;7;4;1;3;9;10;11;13;14;15;17;19;21;23;26;27;29;30;33;35;37;39;42;43;46;48;51;53;55;58;60;63;65/rA:67nRuCl0S0O0N0N0N0C0H0H0H0C0H0H0H0C0H0C0H0C0H0C0H0C0C0H0H0C0H0H0C0C0H0C0H0C0H0C0H0C0C0H0H0C0C0H0C0H0C0C0H0C0H0C0H0C0C0H0C0H0C0C0H0C0H0C0C0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4634,-.186,-.2352;2.3671,-.2855,2.1013;4.6324,-.8816,-.1899;4.8758,-2.301,-.6226;2.6662,1.9112,-.1492;.3953,.4135,-.5613;1.5845,-2.0882,-.3789;5.5386,-.6764,1.3671;5.5313,.3715,1.6917;6.5551,-1.0478,1.1825;5.015,-1.2918,2.1072;5.6441,.1589,-1.2867;5.2109,.0636,-2.2913;6.6656,-.2453,-1.28;5.619,1.2051,-.9546;3.5852,2.6381,.5088;4.3957,2.0822,.9783;3.509,4.025,.6148;4.2844,4.5681,1.1566;2.4293,4.6862,.0316;2.3371,5.772,.0976;1.4517,3.9297,-.6217;.5774,4.4059,-1.0682;1.5927,2.5475,-.6942;.5835,1.6491,-1.3695;-.366,2.1753,-1.5483;.9751,1.3453,-2.3551;-.1769,-.7087,-1.3534;.1772,-.6012,-2.3919;-1.2749,-.6637,-1.3852;.3004,-2.0426,-.826;-.5018,-3.1789,-.8466;-1.5307,-3.1038,-1.1998;.0238,-4.3939,-.3972;-.5903,-5.2968,-.4034;1.3389,-4.4293,.0609;1.7933,-5.3537,.4197;2.0904,-3.2559,.0568;3.1338,-3.2364,.369;-1.7924,1.1407,.5166;-.3741,.6752,.7157;-.302,-.2439,1.3047;.2046,1.4259,1.2667;-2.8914,.2426,.4929;-2.7623,-1.1657,.7682;-1.7911,-1.5688,1.0509;-3.8333,-2.0095,.7159;-3.7046,-3.0706,.9447;-5.1473,-1.5363,.3872;-6.2594,-2.3932,.3185;-6.1227,-3.4601,.5108;-7.5252,-1.892,.0147;-8.38,-2.5696,-.0351;-7.7071,-.5288,-.2203;-8.7017,-.1413,-.453;-6.6241,.3656,-.1579;-6.7862,1.7756,-.3826;-7.7857,2.154,-.6096;-5.7255,2.6286,-.3088;-5.863,3.6998,-.4731;-4.4041,2.1477,-.0133;-3.3023,3.0144,.0841;-3.455,4.0886,-.042;-2.032,2.5141,.3467;-1.1962,3.2114,.4442;-4.2028,.7488,.2067;-5.3209,-.1394,.144; Ru2a-Cl Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 102 35 32 16 14 14 14 12 1 1 1 12 1 1 1 12 1 12 1 12 1 12 1 12 12 1 1 12 1 1 12 12 1 12 1 12 1 12 1 12 12 1 1 12 12 1 12 1 12 12 1 12 1 12 1 12 12 1 12 1 12 12 1 12 1 12 12 101.9037000 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 0 3 0 0 2 2 2 0 1 1 1 0 1 1 1 0 1 0 1 0 1 0 1 0 0 1 1 0 1 1 0 0 1 0 1 0 1 0 1 0 0 1 1 0 0 1 0 1 0 0 1 0 1 0 1 0 0 1 0 1 0 0 1 0 1 0 0 221.7600000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "/users/iroca/tfm/ts/2a-2b/Ru2a-Cl_b3lyp_svpd_cl_opt.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 1 1 1 3 3 3 5 5 6 6 6 7 7 8 8 8 12 12 12 16 16 18 18 20 20 22 22 24 25 25 28 28 28 31 32 32 34 34 36 36 38 40 40 40 41 41 44 44 45 45 47 47 49 49 50 50 52 52 54 54 56 56 57 57 59 59 61 61 62 62 64 66 2 3 5 6 7 4 8 12 16 24 25 28 41 31 38 9 10 11 13 14 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 41 44 64 42 43 45 66 46 47 48 49 50 67 51 52 53 54 55 56 57 67 58 59 60 61 62 66 63 64 65 67 2.3406 2.2783 2.1087 2.1778 2.1004 1.5037 1.8132 1.8191 1.3438 1.3618 1.4884 1.488 1.5137 1.3604 1.3451 1.097 1.0978 1.0957 1.0982 1.0985 1.0979 1.0892 1.393 1.0908 1.3939 1.0917 1.3981 1.0912 1.3912 1.5105 1.1002 1.1032 1.1025 1.0994 1.5117 1.3911 1.0905 1.398 1.0919 1.3931 1.0907 1.3934 1.0892 1.5059 1.4194 1.4045 1.094 1.0964 1.4408 1.4345 1.0889 1.3645 1.0931 1.4348 1.4056 1.4285 1.0926 1.3949 1.092 1.3952 1.0925 1.406 1.4369 1.4298 1.0925 1.3632 1.0924 1.4369 1.4053 1.4304 1.0923 1.3902 1.0928 1.4294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 2 2 2 2 3 3 5 5 6 1 1 1 4 4 8 1 1 16 1 1 1 25 25 28 1 1 31 3 3 3 9 9 10 3 3 3 13 13 14 5 5 17 16 16 19 18 18 21 20 20 23 5 5 22 6 6 6 24 24 26 6 6 6 29 29 30 7 7 28 31 31 33 32 32 35 34 34 37 7 7 36 41 41 44 6 6 6 40 40 42 40 40 45 44 44 46 45 45 48 47 47 50 49 49 51 50 50 53 52 52 55 54 54 57 56 56 58 57 57 60 59 59 62 61 61 63 40 40 62 44 44 61 49 49 56 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 32 32 32 34 34 34 36 36 36 38 38 38 40 40 40 41 41 41 41 41 41 44 44 44 45 45 45 47 47 47 49 49 49 50 50 50 52 52 52 54 54 54 56 56 56 57 57 57 59 59 59 61 61 61 62 62 62 64 64 64 66 66 66 67 67 67 3 5 6 7 5 7 6 7 7 4 8 12 8 12 12 16 24 24 25 28 41 28 41 41 31 38 38 9 10 11 10 11 11 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 22 25 25 24 26 27 26 27 27 29 30 31 30 31 31 28 32 32 33 34 34 35 36 36 37 38 38 36 39 39 44 64 64 40 42 43 42 43 43 45 66 66 46 47 47 48 49 49 50 67 67 51 52 52 53 54 54 55 56 56 57 67 67 58 59 59 60 61 61 62 66 66 63 64 64 62 65 65 61 67 67 56 66 66 90.3613 90.3164 97.0135 90.719 102.196 97.0794 79.8454 160.6895 80.8899 115.8851 117.2827 110.0499 105.8455 106.0434 100.0817 128.5874 111.8749 118.8355 100.9367 103.725 113.8259 112.6873 112.2605 112.5839 112.7745 127.3467 119.3784 111.0287 106.2641 106.113 112.2781 109.4805 111.4716 106.4128 107.6401 110.4792 109.9012 110.5116 111.7193 116.3497 122.5748 121.0664 119.6457 118.8678 121.4839 120.7907 118.7114 120.4889 121.0167 119.4128 119.5689 121.5502 115.3207 123.1289 109.604 112.0972 107.5417 111.3956 109.027 107.0268 107.7205 111.6291 110.9999 106.8272 108.257 111.1959 116.2457 121.451 122.2464 119.5143 119.2337 121.2471 120.3553 118.8623 120.7821 121.53 119.1299 119.34 121.9443 115.9537 122.0603 122.3983 118.6169 118.9847 114.8738 105.9845 105.9068 113.1396 110.6052 105.657 123.0875 119.2021 117.7006 119.4312 121.7944 118.7558 119.9918 121.5787 118.4208 122.3228 118.2182 119.4517 119.1876 120.6318 120.18 119.8239 120.4049 119.7706 120.0759 120.9023 119.0214 122.026 119.1277 118.8457 118.4002 121.1825 120.4163 120.5051 121.1485 118.3463 121.9315 119.2361 118.8269 119.2684 120.5008 120.2294 122.0496 118.8589 119.0799 120.294 120.3095 119.3961 119.4794 120.3367 120.1834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A136 A137 3 3 1 1 6 6 2 2 -1 -2 187.3748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.0059 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 2 2 2 5 5 5 7 7 7 4 4 4 8 8 8 12 12 12 2 2 3 3 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 3 3 5 5 6 6 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 1 1 24 24 1 1 16 16 1 1 1 28 28 28 41 41 41 1 1 1 25 25 25 41 41 41 1 1 1 25 25 25 28 28 28 1 1 38 38 1 1 31 31 5 5 17 17 16 16 19 19 18 18 21 21 20 20 23 23 5 5 5 22 22 22 6 6 29 29 30 30 7 7 28 28 31 31 33 33 32 32 35 35 34 34 37 37 44 44 44 64 64 64 41 41 64 64 41 41 44 44 40 40 66 66 40 40 45 45 44 44 46 46 45 45 48 48 47 47 67 67 47 47 50 50 49 49 51 51 50 50 53 53 52 52 55 55 54 54 67 67 54 54 57 57 56 56 58 58 57 57 60 60 59 59 66 66 59 59 62 62 61 61 63 63 44 44 61 61 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 40 40 40 40 40 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 45 45 45 45 47 47 47 47 49 49 49 49 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 57 57 57 57 59 59 59 59 61 61 61 61 61 61 61 61 62 62 62 62 66 66 66 66 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 41 41 41 41 41 41 41 41 41 31 31 31 31 38 38 38 38 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 38 38 38 38 41 41 41 41 41 41 44 44 44 44 64 64 64 64 45 45 45 45 66 66 66 66 47 47 47 47 49 49 49 49 50 50 50 50 67 67 67 67 52 52 52 52 54 54 54 54 56 56 56 56 57 57 57 57 67 67 67 67 59 59 59 59 61 61 61 61 62 62 62 62 66 66 66 66 64 64 64 64 67 67 67 67 4 8 12 4 8 12 4 8 12 25 28 41 25 28 41 25 28 41 16 24 16 24 16 24 16 24 25 28 41 25 28 41 25 28 41 31 38 31 38 31 38 31 38 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 17 18 17 18 22 25 22 25 24 26 27 24 26 27 24 26 27 29 30 31 29 30 31 29 30 31 40 42 43 40 42 43 40 42 43 28 32 28 32 36 39 36 39 19 20 19 20 21 22 21 22 23 24 23 24 5 25 5 25 6 26 27 6 26 27 7 32 7 32 7 32 33 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41.4298 31.3618 -85.6147 149.7172 159.5733 42.5968 -82.0713 177.8395 -56.4717 55.4627 63.9573 -170.3539 -58.4195 -64.4776 61.2112 173.1457 10.0279 -172.6594 -177.4972 -0.1845 171.4922 -10.8135 0.2288 177.9231 -179.7141 0.8622 1.4239 -177.9998 179.8542 0.937 0.4416 -178.4757 178.3626 -1.1712 -0.558 179.9082 -0.3547 179.5229 -179.8954 -0.0178 40.3421 164.983 -77.1263 -139.5425 -14.9016 102.9891 -36.7294 145.9812 81.301 -95.9884 -161.6421 21.0685 179.2345 0.025 -3.6154 177.1751 179.8758 0.0912 0.6804 -179.1042 -179.9014 -0.0502 0.315 -179.8338 -0.1119 -177.6656 179.7426 2.189 93.342 -28.5435 -146.8523 -86.5642 151.5503 33.2414 5.4337 -175.731 -174.6604 4.1749 176.3675 -4.8866 -3.542 175.2039 2.7132 -178.8711 -176.1385 2.2772 -1.8011 178.442 177.0968 -2.6601 -179.1 -0.1921 -0.674 178.2339 179.4843 -1.5091 -1.5912 177.4154 -0.6624 179.0548 -179.6572 0.06 -178.6876 1.0706 0.3484 -179.8934 -179.989 -0.274 -0.2746 179.4404 -179.7062 0.0712 0.009 179.7863 -179.3728 0.3379 0.4069 -179.8825 -0.0933 179.5431 -179.8048 -0.1683 -0.5434 179.698 179.1765 -0.5821 -179.4679 0.4629 0.1612 -179.9079 -179.1421 -0.0069 0.7902 179.9254 1.6296 -178.7854 -177.5091 2.076 179.5065 -0.7344 -1.3313 178.4278 0.3648 -178.3784 179.9459 1.2026 1.0285 -179.2151 -178.7306 1.0259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00126 0.00160 0.00229 0.00378 0.00476 0.00543 0.00690 0.00732 0.00971 0.01050 0.01200 0.01236 0.01448 0.01528 0.01623 0.01638 0.01653 0.01694 0.01723 0.01763 0.01832 0.01887 0.01995 0.02039 0.02085 0.02120 0.02194 0.02282 0.02308 0.02343 0.02352 0.02416 0.02455 0.02493 0.02501 0.02537 0.02547 0.02557 0.02577 0.02609 0.02641 0.02678 0.02703 0.02731 0.02797 0.02830 0.02839 0.02889 0.02944 0.02985 0.03025 0.03049 0.03493 0.03596 0.03923 0.03979 0.04074 0.04106 0.04147 0.04235 0.04352 0.04532 0.05226 0.05321 0.06571 0.06874 0.07287 0.07810 0.07892 0.08377 0.08583 0.08887 0.09204 0.09513 0.10492 0.10770 0.10786 0.10980 0.11050 0.11250 0.11309 0.11449 0.11462 0.11512 0.11585 0.11707 0.11929 0.12027 0.12039 0.12069 0.12122 0.12247 0.12274 0.12337 0.12535 0.12768 0.13002 0.13374 0.13681 0.13873 0.14104 0.14279 0.15302 0.15379 0.16612 0.17560 0.17639 0.18227 0.18769 0.19290 0.19380 0.19497 0.19614 0.19648 0.19745 0.19835 0.19891 0.19962 0.20099 0.20204 0.20659 0.20848 0.20949 0.21021 0.23805 0.23988 0.24559 0.25481 0.26572 0.26619 0.27301 0.27896 0.28108 0.28224 0.28734 0.29416 0.30771 0.31075 0.31225 0.32771 0.33181 0.33388 0.34011 0.34205 0.34705 0.34731 0.34846 0.34866 0.34959 0.35173 0.35293 0.35605 0.35690 0.35725 0.35782 0.35850 0.35912 0.35979 0.36003 0.36007 0.36123 0.36185 0.36329 0.36432 0.36458 0.36499 0.36670 0.36721 0.37109 0.37521 0.37744 0.38801 0.38957 0.39702 0.40058 0.41850 0.43166 0.43611 0.44414 0.45139 0.45662 0.46715 0.47446 0.47879 0.49152 0.49195 0.49332 0.50297 0.50313 0.51051 0.52606 0.52989 0.54054 0.54148 0.87141 Angle between quadratic step and forces= 73.19 degrees. 1 2 0.00028870 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 4.42316 4.30531 3.98487 4.11542 3.96910 2.84162 3.42641 3.43763 2.53949 2.57335 2.81268 2.81185 2.86049 2.57086 2.54186 2.07298 2.07462 2.07055 2.07533 2.07592 2.07477 2.05829 2.63242 2.06131 2.63415 2.06305 2.64205 2.06198 2.62904 2.85441 2.07902 2.08475 2.08338 2.07760 2.85669 2.62877 2.06074 2.64174 2.06348 2.63249 2.06113 2.63322 2.05836 2.84582 2.68235 2.65410 2.06737 2.07191 2.72263 2.71088 2.05771 2.57846 2.06570 2.71132 2.65620 2.69939 2.06478 2.63590 2.06359 2.63662 2.06451 2.65694 2.71540 2.70191 2.06456 2.57599 2.06433 2.71537 2.65559 2.70303 2.06415 2.62717 2.06511 2.70110 1.57710 1.57632 1.69321 1.58335 1.78366 1.69436 1.39356 2.80456 1.41179 2.02258 2.04697 1.92073 1.84735 1.85081 1.74675 2.24427 1.95259 2.07407 1.76168 1.81034 1.98664 1.96676 1.95931 1.96496 1.96829 2.22262 2.08355 1.93782 1.85466 1.85202 1.95962 1.91080 1.94555 1.85725 1.87867 1.92823 1.91814 1.92879 1.94987 2.03069 2.13933 2.11301 2.08821 2.07463 2.12029 2.10820 2.07191 2.10293 2.11214 2.08415 2.08687 2.12145 2.01273 2.14901 1.91295 1.95647 1.87696 1.94422 1.90288 1.86797 1.88008 1.94830 1.93731 1.86449 1.88944 1.94073 2.02887 2.11972 2.13360 2.08592 2.08102 2.11616 2.10060 2.07454 2.10805 2.12110 2.07921 2.08288 2.12833 2.02377 2.13035 2.13625 2.07025 2.07668 2.00493 1.84978 1.84842 1.97466 1.93043 1.84406 2.14828 2.08047 2.05426 2.08447 2.12571 2.07268 2.09425 2.12195 2.06683 2.13493 2.06330 2.08482 2.08022 2.10542 2.09754 2.09132 2.10146 2.09039 2.09572 2.11014 2.07732 2.12975 2.07917 2.07425 2.06647 2.11503 2.10166 2.10321 2.11444 2.06553 2.12811 2.08106 2.07392 2.08163 2.10314 2.09840 2.13017 2.07448 2.07834 2.09953 2.09980 2.08386 2.08531 2.10027 2.09760 3.27031 3.17660 1.85359 -0.35044 -2.33046 -2.85178 1.22737 -0.75265 0.26937 -1.93466 2.36850 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-0.00026 -0.00018 0.00008 -0.00005 0.00003 0.00007 -0.00007 0.00001 0.00008 -0.00016 0.00030 0.00006 0.00020 -0.00004 0.00016 -0.00008 -0.00047 -0.00025 -0.00036 -0.00042 -0.00019 -0.00030 -0.00037 -0.00014 -0.00025 -0.00013 0.00009 0.00003 -0.00026 -0.00005 -0.00010 -0.00014 0.00007 0.00002 0.00000 0.00001 -0.00006 -0.00005 -0.00000 0.00001 0.00005 0.00007 -0.00009 -0.00010 0.00002 0.00011 0.00010 0.00022 0.00001 0.00000 0.00012 -0.00017 0.00002 0.00001 -0.00039 -0.00021 -0.00022 -0.00030 -0.00011 -0.00012 -0.00012 -0.00011 -0.00017 -0.00007 -0.00006 -0.00012 -0.00012 -0.00010 -0.00017 -0.00020 -0.00030 0.00001 -0.00009 0.00027 0.00028 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00012 0.00013 0.00004 0.00013 0.00014 0.00006 0.00008 0.00018 0.00018 0.00028 0.00006 0.00016 0.00006 0.00006 -0.00004 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00009 -0.00007 -0.00008 -0.00007 0.00006 0.00004 0.00007 0.00006 -0.00004 -0.00006 0.00003 -0.00010 -0.00013 -0.00004 0.00006 -0.00002 0.00013 0.00005 0.00003 -0.00004 -0.00004 -0.00011 -0.00001 -0.00007 0.00008 0.00002 -0.00001 0.00002 -0.00009 -0.00006 0.00006 0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00005 -0.00007 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00000 -0.00002 -0.00003 -0.00000 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00009 0.00004 0.00010 0.00005 -0.00003 -0.00006 -0.00004 -0.00007 -0.00001 0.00006 -0.00006 0.00001 0.00005 0.00003 0.00008 0.00006 4.42294 4.30502 3.98471 4.11555 3.96919 2.84155 3.42641 3.43762 2.53949 2.57332 2.81266 2.81183 2.86041 2.57082 2.54180 2.07298 2.07464 2.07053 2.07534 2.07594 2.07475 2.05828 2.63242 2.06131 2.63416 2.06305 2.64203 2.06197 2.62906 2.85437 2.07903 2.08477 2.08339 2.07763 2.85667 2.62878 2.06074 2.64174 2.06348 2.63248 2.06113 2.63323 2.05835 2.84583 2.68233 2.65413 2.06739 2.07191 2.72261 2.71088 2.05772 2.57846 2.06570 2.71132 2.65620 2.69938 2.06478 2.63591 2.06359 2.63661 2.06451 2.65694 2.71539 2.70192 2.06456 2.57599 2.06433 2.71537 2.65559 2.70303 2.06415 2.62717 2.06510 2.70110 1.57730 1.57610 1.69316 1.58353 1.78372 1.69424 1.39359 2.80461 1.41181 2.02245 2.04696 1.92085 1.84750 1.85073 1.74671 2.24424 1.95257 2.07412 1.76154 1.81024 1.98677 1.96672 1.95938 1.96502 1.96823 2.22263 2.08362 1.93769 1.85468 1.85214 1.95949 1.91089 1.94558 1.85720 1.87865 1.92839 1.91799 1.92888 1.94985 2.03071 2.13930 2.11302 2.08822 2.07463 2.12028 2.10819 2.07192 2.10291 2.11213 2.08414 2.08689 2.12143 2.01273 2.14903 1.91296 1.95646 1.87698 1.94422 1.90296 1.86786 1.88006 1.94828 1.93740 1.86435 1.88955 1.94070 2.02892 2.11967 2.13359 2.08596 2.08102 2.11613 2.10057 2.07456 2.10805 2.12110 2.07918 2.08290 2.12831 2.02383 2.13032 2.13628 2.07024 2.07665 2.00501 1.84976 1.84843 1.97463 1.93042 1.84401 2.14827 2.08047 2.05427 2.08444 2.12572 2.07270 2.09426 2.12194 2.06683 2.13494 2.06330 2.08482 2.08021 2.10543 2.09754 2.09133 2.10146 2.09039 2.09572 2.11014 2.07732 2.12975 2.07917 2.07425 2.06647 2.11503 2.10166 2.10321 2.11444 2.06554 2.12811 2.08107 2.07391 2.08163 2.10313 2.09841 2.13018 2.07446 2.07834 2.09954 2.09979 2.08386 2.08531 2.10028 2.09759 3.27045 3.17667 1.85421 -0.34990 -2.32994 -2.85135 1.22773 -0.75231 0.26977 -1.93433 2.36881 -2.21173 -0.19496 1.95095 1.83855 -2.42787 -0.28196 -0.15818 1.85859 -2.27869 0.97106 -1.99851 -0.60753 2.70609 2.66522 -0.30435 2.59554 -0.37403 2.18203 -2.06195 0.07937 0.62783 2.66703 -1.47484 -2.53708 -0.49788 1.64344 1.88609 -1.11169 -2.81817 0.46723 0.26287 -2.73491 0.19341 -2.80438 -0.98844 -3.12380 1.08649 3.00717 0.87181 -1.20108 1.08711 -1.04825 -3.12114 -1.02982 -3.08521 1.06466 1.17006 -0.88533 -3.01865 3.08757 1.03218 -1.10114 0.12169 -3.00091 3.08093 -0.04167 3.02525 -0.11435 0.03701 -3.10259 -0.86310 -3.03138 1.20338 -2.78348 1.33142 -0.71700 1.25895 -0.90934 -2.95776 -1.34277 2.89898 0.72310 0.54697 -1.49447 2.61284 2.78478 0.74334 -1.43254 3.10376 -0.98573 0.96784 1.11619 -2.97330 -1.01973 -1.12546 1.06823 3.02180 0.17482 -3.01377 -3.09790 -0.00331 2.99337 -0.18845 0.00402 3.10538 -3.13658 0.01507 0.02488 -3.10666 3.13906 0.01637 0.00771 -3.11498 3.11297 -0.02046 -0.00977 3.13998 -0.00621 3.13323 -3.13976 -0.00032 0.70422 2.87962 -1.34607 -2.43534 -0.25994 1.79756 -0.64097 2.54803 1.41915 -1.67503 -2.82112 0.36788 3.12829 0.00050 -0.06314 3.09225 3.13943 0.00161 0.01189 -3.12594 -3.13996 -0.00095 0.00542 -3.13876 -0.00190 -3.10081 3.13717 0.03826 1.62909 -0.49824 -2.56303 -1.51094 2.64492 0.58013 0.09490 -3.06711 -3.04826 0.07291 3.07822 -0.08533 -0.06186 3.05778 0.04734 -3.12196 -3.07412 0.03976 -0.03144 3.11442 3.09083 -0.04649 -3.12582 -0.00331 -0.01176 3.11075 3.13256 -0.02638 -0.02783 3.09641 -0.01157 3.12510 -3.13560 0.00106 -3.11866 0.01868 0.00609 -3.13975 -3.14141 -0.00480 -0.00479 3.13181 -3.13644 0.00124 0.00016 3.13785 -3.13061 0.00592 0.00711 -3.13954 -0.00165 3.13358 -3.13819 -0.00296 -0.00951 3.13632 3.12718 -0.01018 -3.13228 0.00810 0.00283 -3.13998 -3.12659 -0.00010 0.01381 3.14030 0.02853 -3.12036 -3.09802 0.03628 3.13295 -0.01288 -0.02328 3.11408 0.00636 -3.11323 3.14059 0.02100 0.01800 -3.12786 -3.11935 0.01796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.001582 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.616081e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 1 1 1 1 1 3 3 3 5 5 6 6 6 7 7 8 8 8 12 12 12 16 16 18 18 20 20 22 22 24 25 25 28 28 28 31 32 32 34 34 36 36 38 40 40 40 41 41 44 44 45 45 47 47 49 49 50 50 52 52 54 54 56 56 57 57 59 59 61 61 62 62 64 66 2 3 5 6 7 4 8 12 16 24 25 28 41 31 38 9 10 11 13 14 15 17 18 19 20 21 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 41 44 64 42 43 45 66 46 47 48 49 50 67 51 52 53 54 55 56 57 67 58 59 60 61 62 66 63 64 65 67 2.3406 2.2783 2.1087 2.1778 2.1004 1.5037 1.8132 1.8191 1.3438 1.3618 1.4884 1.488 1.5137 1.3604 1.3451 1.097 1.0978 1.0957 1.0982 1.0985 1.0979 1.0892 1.393 1.0908 1.3939 1.0917 1.3981 1.0912 1.3912 1.5105 1.1002 1.1032 1.1025 1.0994 1.5117 1.3911 1.0905 1.398 1.0919 1.3931 1.0907 1.3934 1.0892 1.5059 1.4194 1.4045 1.094 1.0964 1.4408 1.4345 1.0889 1.3645 1.0931 1.4348 1.4056 1.4285 1.0926 1.3949 1.092 1.3952 1.0925 1.406 1.4369 1.4298 1.0925 1.3632 1.0924 1.4369 1.4053 1.4304 1.0923 1.3902 1.0928 1.4294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 2 2 2 2 3 3 5 5 6 1 1 1 4 4 8 1 1 16 1 1 1 25 25 28 1 1 31 3 3 3 9 9 10 3 3 3 13 13 14 5 5 17 16 16 19 18 18 21 20 20 23 5 5 22 6 6 6 24 24 26 6 6 6 29 29 30 7 7 28 31 31 33 32 32 35 34 34 37 7 7 36 41 41 44 6 6 6 40 40 42 40 40 45 44 44 46 45 45 48 47 47 50 49 49 51 50 50 53 52 52 55 54 54 57 56 56 58 57 57 60 59 59 62 61 61 63 40 40 62 44 44 61 49 49 56 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 24 24 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 32 32 32 34 34 34 36 36 36 38 38 38 40 40 40 41 41 41 41 41 41 44 44 44 45 45 45 47 47 47 49 49 49 50 50 50 52 52 52 54 54 54 56 56 56 57 57 57 59 59 59 61 61 61 62 62 62 64 64 64 66 66 66 67 67 67 3 5 6 7 5 7 6 7 7 4 8 12 8 12 12 16 24 24 25 28 41 28 41 41 31 38 38 9 10 11 10 11 11 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 23 24 24 22 25 25 24 26 27 26 27 27 29 30 31 30 31 31 28 32 32 33 34 34 35 36 36 37 38 38 36 39 39 44 64 64 40 42 43 42 43 43 45 66 66 46 47 47 48 49 49 50 67 67 51 52 52 53 54 54 55 56 56 57 67 67 58 59 59 60 61 61 62 66 66 63 64 64 62 65 65 61 67 67 56 66 66 90.3613 90.3164 97.0135 90.719 102.196 97.0794 79.8454 160.6895 80.8899 115.8851 117.2827 110.0499 105.8455 106.0434 100.0817 128.5874 111.8749 118.8355 100.9367 103.725 113.8259 112.6873 112.2605 112.5839 112.7745 127.3467 119.3784 111.0287 106.2641 106.113 112.2781 109.4805 111.4716 106.4128 107.6401 110.4792 109.9012 110.5116 111.7193 116.3497 122.5748 121.0664 119.6457 118.8678 121.4839 120.7907 118.7114 120.4889 121.0167 119.4128 119.5689 121.5502 115.3207 123.1289 109.604 112.0972 107.5417 111.3956 109.027 107.0268 107.7205 111.6291 110.9999 106.8272 108.257 111.1959 116.2457 121.451 122.2464 119.5143 119.2337 121.2471 120.3553 118.8623 120.7821 121.53 119.1299 119.34 121.9443 115.9537 122.0603 122.3983 118.6169 118.9847 114.8738 105.9845 105.9068 113.1396 110.6052 105.657 123.0875 119.2021 117.7006 119.4312 121.7944 118.7558 119.9918 121.5787 118.4208 122.3228 118.2182 119.4517 119.1876 120.6318 120.18 119.8239 120.4049 119.7706 120.0759 120.9023 119.0214 122.026 119.1277 118.8457 118.4002 121.1825 120.4163 120.5051 121.1485 118.3463 121.9315 119.2361 118.8269 119.2684 120.5008 120.2294 122.0496 118.8589 119.0799 120.294 120.3095 119.3961 119.4794 120.3367 120.1834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A136 3 1 6 2 -1 187.3748 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 2 2 2 5 5 5 7 7 7 4 4 4 8 8 8 12 12 12 2 2 3 3 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 3 3 5 5 6 6 1 1 1 4 4 4 12 12 12 1 1 1 4 4 4 8 8 8 1 1 24 24 1 1 16 16 1 1 1 28 28 28 41 41 41 1 1 1 25 25 25 41 41 41 1 1 1 25 25 25 28 28 28 1 1 38 38 1 1 31 31 5 5 17 17 16 16 19 19 18 18 21 21 20 20 23 23 5 5 5 22 22 22 6 6 29 29 30 30 7 7 28 28 31 31 33 33 32 32 35 35 34 34 37 37 44 44 44 64 64 64 41 41 64 64 41 41 44 44 40 40 66 66 40 40 45 45 44 44 46 46 45 45 48 48 47 47 67 67 47 47 50 50 49 49 51 51 50 50 53 53 52 52 55 55 54 54 67 67 54 54 57 57 56 56 58 58 57 57 60 60 59 59 66 66 59 59 62 62 61 61 63 63 44 44 61 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 24 24 28 28 28 28 28 28 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 40 40 40 40 40 40 40 40 40 40 40 40 40 40 44 44 44 44 44 44 44 44 45 45 45 45 47 47 47 47 49 49 49 49 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 56 56 56 56 56 56 56 56 57 57 57 57 59 59 59 59 61 61 61 61 61 61 61 61 62 62 62 62 66 66 66 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 16 16 16 16 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 41 41 41 41 41 41 41 41 41 31 31 31 31 38 38 38 38 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 38 38 38 38 41 41 41 41 41 41 44 44 44 44 64 64 64 64 45 45 45 45 66 66 66 66 47 47 47 47 49 49 49 49 50 50 50 50 67 67 67 67 52 52 52 52 54 54 54 54 56 56 56 56 57 57 57 57 67 67 67 67 59 59 59 59 61 61 61 61 62 62 62 62 66 66 66 66 64 64 64 64 67 67 67 4 8 12 4 8 12 4 8 12 25 28 41 25 28 41 25 28 41 16 24 16 24 16 24 16 24 25 28 41 25 28 41 25 28 41 31 38 31 38 31 38 31 38 9 10 11 9 10 11 9 10 11 13 14 15 13 14 15 13 14 15 17 18 17 18 22 25 22 25 24 26 27 24 26 27 24 26 27 29 30 31 29 30 31 29 30 31 40 42 43 40 42 43 40 42 43 28 32 28 32 36 39 36 39 19 20 19 20 21 22 21 22 23 24 23 24 5 25 5 25 6 26 27 6 26 27 7 32 7 32 7 32 33 34 33 34 35 36 35 36 37 38 37 38 7 39 7 39 6 42 43 6 42 43 45 66 45 66 62 65 62 65 46 47 46 47 61 67 61 67 48 49 48 49 50 67 50 67 51 52 51 52 56 66 56 66 53 54 53 54 55 56 55 56 57 67 57 67 58 59 58 59 49 66 49 66 60 61 60 61 62 66 62 66 63 64 63 64 44 67 44 67 40 65 40 65 49 56 49 106.203 -20.0785 -133.5253 -163.3952 70.3233 -43.1236 15.4336 -110.8479 135.7052 -126.7512 -11.1909 111.7574 105.3161 -139.1237 -16.1753 -9.0833 106.4769 -130.5747 55.6438 -114.5029 -34.7942 155.0591 152.7125 -17.4342 148.7224 -21.4243 125.0289 -118.1261 4.558 35.9676 152.8126 -84.5033 -145.3678 -28.5228 94.1613 108.0603 -63.6864 -161.4863 26.767 15.0501 -156.6966 11.0723 -160.6744 -56.6063 -178.9665 62.2718 172.3221 49.9619 -68.7998 62.308 -60.0521 -178.8139 -58.9971 -176.7743 60.9986 67.0547 -50.7225 -172.9496 176.9129 59.1356 -63.0915 6.9721 -171.9401 176.5276 -2.3846 173.3341 -6.5525 2.1173 -177.7693 -49.4465 -173.6792 68.9477 -159.4879 76.2794 -41.0937 72.1316 -52.1012 -169.4742 -76.9256 166.0979 41.4298 31.3618 -85.6147 149.7172 159.5733 42.5968 -82.0713 177.8395 -56.4717 55.4627 63.9573 -170.3539 -58.4195 -64.4776 61.2112 173.1457 10.0279 -172.6594 -177.4972 -0.1845 171.4922 -10.8135 0.2288 177.9231 -179.7141 0.8622 1.4239 -177.9998 179.8542 0.937 0.4416 -178.4757 178.3626 -1.1712 -0.558 179.9082 -0.3547 179.5229 -179.8954 -0.0178 40.3421 164.983 -77.1263 -139.5425 -14.9016 102.9891 -36.7294 145.9812 81.301 -95.9884 -161.6421 21.0685 179.2345 0.025 -3.6154 177.1751 179.8758 0.0912 0.6804 -179.1042 -179.9014 -0.0502 0.315 -179.8338 -0.1119 -177.6656 179.7426 2.189 93.342 -28.5435 -146.8523 -86.5642 151.5503 33.2414 5.4337 -175.731 -174.6604 4.1749 176.3675 -4.8866 -3.542 175.2039 2.7132 -178.8711 -176.1385 2.2772 -1.8011 178.442 177.0968 -2.6601 -179.1 -0.1921 -0.674 178.2339 179.4843 -1.5091 -1.5912 177.4154 -0.6624 179.0548 -179.6572 0.06 -178.6876 1.0706 0.3484 -179.8934 -179.989 -0.274 -0.2746 179.4404 -179.7062 0.0712 0.009 179.7863 -179.3728 0.3379 0.4069 -179.8825 -0.0933 179.5431 -179.8048 -0.1683 -0.5434 179.698 179.1765 -0.5821 -179.4679 0.4629 0.1612 -179.9079 -179.1421 -0.0069 0.7902 179.9254 1.6296 -178.7854 -177.5091 2.076 179.5065 -0.7344 -1.3313 178.4278 0.3648 -178.3784 179.9459 1.2026 1.0285 -179.2151 -178.7306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.2109157650 C31H29ClN3ORuS(1+) C1 1 C1 1 C1 1 0.1647580 0.0545919 0.0436741 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 12 ShMem 1 Linda. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 44. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 729 729 729 729 729 MxSgAt= 67 MxSgA2= 67. 1 Closed 1 1 1 -2390.40117767959 -2390.40117768 1 2.311308696623e+03 -1.542808581306e+04 5.780803928466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 39321600 LenX= 38152495 LenY= 37583225 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 67. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 44. 20513 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 39321600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 96. Estimated number of processors is: 8 FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 3 NMatS0= 3 NMatT0= 0 NMatD0= 3 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. Defaulting to unpruned grid for atomic number 44. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. There are 204 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 204 vectors produced by pass 0 Test12= 8.25D-14 1.00D-09 XBig12= 9.52D+02 1.81D+01. Estimated number of processors is: 8 AX will form 3 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 204 vectors produced by pass 1 Test12= 8.25D-14 1.00D-09 XBig12= 2.22D+02 3.04D+00. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 203 vectors produced by pass 2 Test12= 8.25D-14 1.00D-09 XBig12= 2.44D+00 2.41D-01. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 16 ShMem 1 Linda. 201 vectors produced by pass 3 Test12= 8.25D-14 1.00D-09 XBig12= 1.21D-02 1.15D-02. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 201 vectors produced by pass 4 Test12= 8.25D-14 1.00D-09 XBig12= 3.22D-05 4.78D-04. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 201 vectors produced by pass 5 Test12= 8.25D-14 1.00D-09 XBig12= 4.13D-08 1.61D-05. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 86 vectors produced by pass 6 Test12= 8.25D-14 1.00D-09 XBig12= 4.20D-11 4.03D-07. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 16 ShMem 1 Linda. 45 vectors produced by pass 7 Test12= 8.25D-14 1.00D-09 XBig12= 4.58D-14 1.40D-08. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 24 vectors produced by pass 8 Test12= 8.25D-14 1.00D-09 XBig12= 1.31D-15 1.83D-09. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 15 vectors produced by pass 9 Test12= 8.25D-14 1.00D-09 XBig12= 1.14D-15 2.00D-09. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 10 vectors produced by pass 10 Test12= 8.25D-14 1.00D-09 XBig12= 8.34D-16 1.49D-09. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 18 ShMem 1 Linda. 4 vectors produced by pass 11 Test12= 8.25D-14 1.00D-09 XBig12= 1.33D-15 1.63D-09. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 12 ShMem 1 Linda. 4 vectors produced by pass 12 Test12= 8.25D-14 1.00D-09 XBig12= 9.62D-16 1.29D-09. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 12 ShMem 1 Linda. 3 vectors produced by pass 13 Test12= 8.25D-14 1.00D-09 XBig12= 1.08D-15 1.43D-09. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 3 vectors produced by pass 14 Test12= 8.25D-14 1.00D-09 XBig12= 1.58D-15 2.04D-09. Estimated number of processors is: 8 CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. 1 vectors produced by pass 15 Test12= 8.25D-14 1.00D-09 XBig12= 6.95D-16 1.22D-09. Estimated number of processors is: 11 CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 19 ShMem 1 Linda. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 1409 with 204 vectors. Estimated number of processors is: 8 FullF1: Do perturbations 1 to 3. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 14 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 459.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 620.310 46.861 518.175 41.914 -13.295 239.119 939.751 97.760 930.486 95.913 -30.588 448.115 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT99130.900S 2025-09-16T22:24:40.000 -101.55672 -89.09579 -19.20136 -14.50532 -14.50083 -14.48634 -10.37219 -10.36304 -10.36240 -10.35928 -10.35548 -10.33995 -10.33693 -10.33237 -10.32944 -10.32859 -10.32641 -10.32234 -10.31689 -10.31659 -10.31025 -10.29488 -10.29274 -10.28745 -10.28733 -10.28691 -10.28387 -10.28233 -10.28149 -10.28120 -10.28119 -10.27926 -10.27479 -10.27368 -10.27337 -10.27225 -10.27097 -9.50597 -8.17209 -7.27339 -7.26636 -7.26629 -6.14015 -6.13928 -6.13568 -3.12168 -1.96418 -1.96117 -1.95952 -1.12157 -1.09578 -1.07842 -1.05724 -0.97325 -0.93442 -0.93252 -0.92276 -0.91709 -0.91117 -0.90231 -0.89771 -0.88105 -0.85854 -0.85046 -0.83465 -0.83131 -0.82482 -0.82327 -0.80915 -0.78980 -0.77052 -0.76295 -0.75431 -0.73381 -0.72149 -0.71982 -0.71381 -0.70887 -0.69549 -0.68379 -0.66201 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0.07990 0.08265 0.08935 0.09598 0.10116 0.10707 0.10978 0.11309 0.11917 0.12569 0.12804 0.13881 0.14336 0.14625 0.14996 0.15299 0.15856 0.16379 0.16749 0.17273 0.17431 0.17832 0.18088 0.18396 0.18762 0.19155 0.19418 0.19505 0.19871 0.20056 0.20925 0.21370 0.21564 0.22420 0.22537 0.22842 0.24402 0.24782 0.25066 0.25594 0.25737 0.26364 0.27022 0.27329 0.27786 0.27977 0.28211 0.29133 0.29633 0.29925 0.30338 0.30936 0.31289 0.31838 0.32212 0.32621 0.32852 0.33189 0.33550 0.33760 0.34293 0.34559 0.34944 0.35142 0.35549 0.35824 0.36348 0.36478 0.37139 0.37613 0.37982 0.38257 0.38532 0.39036 0.39100 0.39434 0.39869 0.40317 0.40907 0.41326 0.41794 0.42103 0.42499 0.42649 0.42760 0.43949 0.44191 0.44386 0.45010 0.45244 0.45927 0.46221 0.46541 0.46899 0.47433 0.47924 0.48119 0.48569 0.48784 0.49178 0.49507 0.50107 0.50357 0.51130 0.51624 0.52141 0.52481 0.52600 0.52944 0.53185 0.53287 0.53556 0.54328 0.54699 0.55099 0.55357 0.55556 0.55948 0.56303 0.56543 0.56735 0.57078 0.57183 0.57300 0.57968 0.58109 0.58371 0.58503 0.58852 0.58943 0.59347 0.59679 0.60003 0.60147 0.60638 0.60953 0.61239 0.61349 0.61659 0.62139 0.62608 0.62856 0.62967 0.63335 0.64128 0.64394 0.64676 0.65093 0.65357 0.65472 0.65833 0.66532 0.66848 0.66918 0.67538 0.67722 0.67936 0.68439 0.69071 0.69655 0.70454 0.70650 0.70875 0.71396 0.71834 0.72303 0.73201 0.73964 0.74451 0.74773 0.75124 0.75783 0.76462 0.76633 0.77302 0.78231 0.79381 0.79487 0.80598 0.81558 0.82122 0.82595 0.82815 0.83478 0.84329 0.85308 0.86019 0.87525 0.88130 0.89353 0.89467 0.90405 0.90527 0.91776 0.93098 0.93620 0.94900 0.95247 0.96617 0.97158 0.98333 0.98969 0.99584 0.99976 1.01115 1.01288 1.02252 1.02533 1.03320 1.03707 1.04023 1.05001 1.06122 1.06444 1.07208 1.08122 1.08462 1.09472 1.09539 1.09802 1.09940 1.10790 1.11238 1.11912 1.12146 1.13032 1.13346 1.13915 1.14353 1.14866 1.15116 1.15795 1.15827 1.16103 1.16386 1.16905 1.17460 1.17819 1.18332 1.19035 1.19795 1.20044 1.20679 1.21777 1.22138 1.22947 1.23593 1.24259 1.24733 1.24918 1.25298 1.25746 1.26572 1.27363 1.27743 1.28436 1.29462 1.30195 1.30849 1.31918 1.32259 1.33387 1.35672 1.36244 1.38137 1.38632 1.40039 1.40883 1.42172 1.42503 1.42941 1.43269 1.43859 1.45224 1.48446 1.48656 1.49623 1.51128 1.51842 1.52692 1.54420 1.54856 1.55811 1.55968 1.56687 1.57060 1.57941 1.58565 1.59014 1.59608 1.59759 1.60145 1.60389 1.61074 1.61443 1.61624 1.61763 1.62303 1.63329 1.63445 1.63643 1.64410 1.64626 1.64767 1.65357 1.65937 1.65978 1.66240 1.66478 1.66661 1.66949 1.67434 1.67528 1.67633 1.67693 1.68638 1.68845 1.69073 1.69319 1.69763 1.70093 1.70409 1.71142 1.71599 1.72180 1.72691 1.73801 1.74565 1.74649 1.75346 1.76254 1.76974 1.77261 1.77376 1.78052 1.79239 1.79843 1.81223 1.81806 1.82493 1.82906 1.83305 1.83423 1.83793 1.84269 1.84949 1.85193 1.85374 1.85567 1.85949 1.86534 1.86760 1.87126 1.87615 1.88099 1.88781 1.88800 1.89587 1.89947 1.90312 1.91000 1.91207 1.91479 1.92245 1.93353 1.93502 1.94770 1.94888 1.95686 1.96384 1.96951 1.97238 1.98305 1.99086 1.99660 1.99855 2.00929 2.01134 2.02003 2.02426 2.02780 2.02887 2.03717 2.04822 2.04877 2.05609 2.07025 2.07431 2.07678 2.08095 2.09662 2.09760 2.10626 2.11127 2.11665 2.13020 2.13453 2.14031 2.14644 2.15310 2.16782 2.17552 2.18051 2.18622 2.19435 2.19734 2.20445 2.21768 2.22356 2.22954 2.24226 2.24578 2.25645 2.26032 2.26715 2.27241 2.28371 2.29043 2.29520 2.29712 2.29789 2.30502 2.31043 2.31901 2.32338 2.32458 2.32848 2.33789 2.34196 2.36482 2.37304 2.38424 2.39270 2.40776 2.41173 2.43730 2.43796 2.45300 2.46469 2.46848 2.48187 2.49041 2.49882 2.50610 2.51089 2.51880 2.52073 2.52838 2.54605 2.55197 2.57217 2.57546 2.58214 2.58459 2.59110 2.59155 2.59939 2.60535 2.60917 2.61554 2.62164 2.62303 2.62982 2.64677 2.64941 2.65417 2.66425 2.66786 2.68334 2.68877 2.68992 2.69730 2.69908 2.70958 2.72037 2.72665 2.74155 2.74859 2.76909 2.77704 2.78368 2.78982 2.79253 2.81887 2.82628 2.83295 2.84582 2.85189 2.87086 2.87598 2.89241 2.89360 2.91142 2.91807 2.92729 2.93296 2.94953 2.95272 2.97233 2.98498 2.99548 2.99966 3.00942 3.03360 3.04758 3.10716 3.11495 3.20683 3.22231 3.24906 3.29356 3.40177 3.49255 3.49622 3.51203 3.57146 45.12931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 Ru Cl S O N N N C H H H C H H H C H C H C H C H C C H H C H H C C H C H C H C H C C H H C C H C H C C H C H C H C C H C H C C H C H C C 0.268289 -0.546387 0.447798 -0.487695 -0.199036 -0.486865 -0.214525 -0.023058 0.070508 0.072995 0.125905 -0.044358 0.090631 0.082105 0.063558 0.131123 0.024328 0.018926 0.029578 0.079203 0.035506 0.020902 0.019057 -0.047618 0.271879 0.041047 0.051350 0.256809 0.054608 0.050479 -0.028533 0.012337 0.009633 0.081776 0.028583 0.012396 0.028505 0.145447 0.063595 -0.090516 0.182754 0.098222 0.085622 0.097254 -0.079294 -0.025123 -0.006691 -0.021871 0.064127 -0.032420 -0.017078 0.046407 0.002706 -0.027358 -0.010500 0.057972 0.001602 -0.010512 -0.010659 -0.016469 0.074164 -0.037331 -0.021013 -0.018121 -0.038675 0.066922 0.075101 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 16 18 20 22 24 25 28 31 32 34 36 38 40 41 44 45 47 49 50 52 54 56 57 59 61 62 64 66 67 Ru Cl S O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.268289 -0.546387 0.447798 -0.487695 -0.199036 -0.486865 -0.214525 0.246349 0.191936 0.155451 0.048504 0.114709 0.039959 -0.047618 0.364276 0.361896 -0.028533 0.021971 0.110359 0.040901 0.209042 -0.090516 0.366598 0.097254 -0.104417 -0.028562 0.064127 -0.049498 0.049113 -0.037858 0.057972 -0.008910 -0.027128 0.074164 -0.058344 -0.056797 0.066922 0.075101 0.99999 1.53577908e+00 1.49028730e+00 -1.60075928e+00 6.20309515e+02 4.68612773e+01 5.18174688e+02 4.19135610e+01 -1.32951577e+01 2.39119103e+02 -1.8122 -0.0040 -0.0012 0.0010 0.4446 3.2008 15.1196 25.6984 33.4036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1069 25.6957 33.4033 42.8841 51.3309 62.9097 72.4751 78.1177 93.1797 107.3306 113.7559 128.5320 134.9346 144.2217 163.8378 170.3222 183.9135 192.2104 196.8595 203.2424 217.2160 226.0382 233.6619 234.4860 242.6019 256.4042 275.9654 282.5934 291.3443 308.6007 319.0823 339.0458 347.7900 363.9850 372.1894 399.4018 413.8058 418.0531 422.2206 427.8102 444.2933 450.7877 469.2307 476.8000 482.3318 506.6740 513.4406 521.7826 527.5484 529.4961 533.9989 553.4550 568.7578 605.7539 613.6140 647.8746 650.2883 657.4322 661.6949 663.7190 694.4724 707.1620 717.6642 736.1834 746.5544 759.3571 764.5888 781.0045 784.3969 788.1564 790.7362 822.5765 829.5788 833.8721 834.8300 844.0700 869.9771 878.7249 893.7319 901.3237 904.7457 908.6513 915.9806 921.4162 937.1441 942.8795 947.4843 964.0924 969.0893 985.6743 990.2002 999.1475 1001.2332 1007.6630 1013.0709 1017.4805 1019.0721 1028.3875 1035.0936 1036.8483 1038.4250 1072.1017 1078.8033 1082.9563 1087.2906 1091.7049 1101.2795 1115.4679 1126.8088 1129.0831 1133.2749 1140.4602 1163.8442 1172.8639 1175.3686 1182.0052 1195.2431 1204.6206 1214.5271 1245.7752 1247.2527 1256.2321 1262.4742 1269.5261 1275.5946 1292.2730 1302.9268 1303.7619 1313.1837 1323.7686 1327.4191 1334.7642 1340.7271 1355.0582 1368.4358 1377.0635 1380.5318 1401.7607 1408.5677 1417.5513 1419.1531 1425.5720 1433.1136 1438.7272 1440.5990 1451.6784 1459.2777 1463.3776 1469.3016 1475.4102 1478.4846 1483.0474 1502.2455 1509.0859 1520.1928 1535.0223 1556.1985 1598.2213 1622.4474 1627.7910 1642.4192 1650.5436 1665.1212 1666.7833 1671.2229 1687.1990 3036.6002 3049.9395 3053.6926 3064.7290 3102.9386 3114.5351 3117.5568 3171.5190 3174.8023 3175.6628 3178.6101 3181.3555 3181.4689 3182.7503 3188.5427 3189.2017 3192.4822 3198.2143 3202.0101 3202.1948 3203.4833 3205.1669 3213.5395 3216.6963 3219.7138 3221.2271 3222.6441 3237.1965 3243.5895 5.6135 5.8045 5.3620 4.0730 5.5963 6.2340 6.6079 5.5833 5.7559 5.7309 5.0939 4.6777 4.5628 7.5640 4.3575 2.1899 3.1057 2.0015 2.8756 2.9052 4.4918 2.2411 3.4767 3.8316 3.1361 4.5877 4.6035 4.0413 4.8985 3.0983 5.5930 3.9982 7.4654 5.9127 3.2472 5.1272 4.9033 3.6947 2.9408 3.1952 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